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2015 год, номер 7
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Т.И. Маджидов1, А.В. Бодров2, Т.Р. Гимадиев1,3, Р.И. Нугманов1, И.С. Антипин1, А.А. Варнек1,3
1Казанский федеральный университет, Россия
Timur.Madzhidov@kpfu.ru
2Казанский государственный медицинский университет, Россия
3Страсбургский университет, Франция
Ключевые слова: бимолекулярное элиминирование, константа скорости реакции, конденсированный граф реакции, хемоинформатика, дескрипторы реакции, дескрипторы растворителя, bimolecular elimination, reaction rate constant, condensed graph of a reaction, cheminformatics, reaction descriptors, solvent descriptors
Страницы: 1293-1300
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
С использованием структурного представления химической реакции в виде конденсированного графа впервые построена модель, позволяющая предсказывать константы скорости реакций бимолекулярного элиминирования. Предложенный подход позволяет предсказывать характеристики реакции в различных растворителях, водно-органических смесях и при различных температурах. Полученная модель показывает хорошее согласие предсказанных и экспериментальных значений, среднеквадратичное отклонение предсказаний от экспериментальных значений составляет менее 0,7 логарифмических единиц. Проведен анализ промахов предсказаний, который показал, что причиной ошибок является в основном несовершенство использованного набора данных, содержащего уникальные реакции. Модель доступна для пользователей на сервере arsole.u-strasbg.fr.
DOI: 10.15372/JSC20150701 |
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S. Mandal1, G. Das2
1Centre of Advanced Study and Department of Chemistry, North-Eastern Hill University, Shillong, 793022, Meghalaya, India
2Faculty of Chemistry, Central Institute of Technology, Kokrajhar (B.T.A.D.), 783370, Assam, India
guna_das78@yahoo.co.in
Ключевые слова: ab initio calculations, selenomethionine conformers, vibrational frequency, HOMO-LUMO energy gap, intramolecular H bonds
Страницы: 1301-1311
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
Selenium containing amino acids are known to play numerous key biological roles in various life-supporting processes. In the current theoretical investigation DFT(B3LYP) and MP2 methods are used to study the gas phase conformers of the selenomethionine molecule in view of their relative stabilities, theoretically predicted harmonic frequencies, HOMO-LUMO energy gaps, rotational constants, and dipole moments. The number and type of intramolecular H-bond interactions existing in the selenomethionine conformers, which play key roles in determining the energy of the conformers, are also analyzed. The predicted geometries as well as the relative stabilities of the conformers suggest that the structural aspects and energies of the conformers may depend on the level of theory and the size of the basis set used. A comparison of the vibrational frequencies furnished in this study with the previous experimental and theoretical results obtained at MP2/6-31++G( d , p ) and B3LYP/6-311++G( d , p ) levels promotes the interpretation of the vibrational spectroscopy data on biologically relevant molecules.
DOI: 10.15372/JSC20150702 |
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A. Shelke1, N. N. Karade1, P. Kr. Dutta2, S. P. Bahekar3, H. S. Chandak3
1Department of Chemistry, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur, Maharashtra, India
nnkarade@gmail.com
2Department of Chemical Sciences, Indian Institute of Science, Education and Research (USER) Kolkata, Mohan-pur, India
3Department of Chemistry, G. S. Science, Arts and Commerce College, Khamgaon, India
chemants@gmail.com
Ключевые слова: thiazolo[3, 2-a]pyrimidine, single crystal X-ray diffraction (SCXRD), DFT calculation, Hirshfeld surface analysis
Страницы: 1312-1317
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
The structural characterization of fused thiazolopyrimidine 1 (C24H24N2O4S) is performed using the single crystal X-ray study, the DFT calculation, and the Hirshfeld surface analysis. The molecular packing of the crystal is mainly stabilized by C-H…O and C-H…p interactions. A DFT calculated HOMO-LUMO energy gap of 3.90 eV indicates a high kinetic stability of the compound. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots are investigated for short contact interactions. The relative contribution of different interactions to the Hirshfeld surface indicates that the H…H, C…H, and O…H contacts account for about 83.4% of the total Hirshfeld surface area.
DOI: 10.15372/JSC20150703 |
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S. A. Beyramabadi, A. Morsali, M. Pordel, H. Chegini, M. Khashi, I. Ahmadi, M. Poorzaki
Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
beiramabadi@yahoo.com. beiramabadi6285@mshdiau.ac.ir
Ключевые слова: DFT, PCM, intramolecular proton transfer, AIM analysis, tautomerization
Страницы: 1318-1326
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
The titled imidazo compound can exist as three tautomers: OH, CH, and NH forms. Firstly, the OH tautomer is produced, which can be tautomerized to the CH and NH tautomers via the intramolecular-proton transfer. Herein, employing density functional theory and handling the solvent effects with the PCM model, the structural parameters, energy behavior, and also tautomerization mechanism of the tautomers are investigated. Based on the DFT results and the obtained-AIM parameters, the CH tautomer is considered to be the most stable one. Also, the CH tautomer is a kinetically and thermodynamically controlled product in tautomerization of the OH tautomer in a methanol solution.
DOI: 10.15372/JSC20150704 |
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P. Wu1,2
1Department of Chemistry, Dezhou College, Shandong, P. R. China
Pingwu.dzu@gmail.com
2Key Laboratory of Coordination Chemistry and Functional Materials at Universities of Shandong
Ключевые слова: azomethine ylide, B3LYP/6-311++G(d,p), formaldehyde, glycine
Страницы: 1327-1331
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
The mechanism to generate azomethine ylide from formaldehyde and glycine is systematically investigated. The density functional theory at the B3LYP/6-311++G(d,p) level is employed for both geometry optimization and single point energy calculation. Our results indicate that two possible pathways can lead to the generation of the carbinolamine intermediate with a favorable step-wise pathway. However, as for the step to form azomethine ylide, a concerted elimination of water and carbon dioxide is preferred. This calculation result is totally different from the widely accepted revised Rizzi mechanism.
DOI: 10.15372/JSC20150705 |
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J. Tong, J. Chang, L. Li, M. Bai
College of Chemistry and Chemical Engineering, Shaanxi University of Science & Technology, Xian, P.R. China
jianbotong@aliyun.com
Ключевые слова: peptide drugs, 3D-HoVAIF, QSAR, MLR, r
Страницы: 1332-1338
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
By applying a three-dimensional holographic vector of the atomic interaction field (3D-HoVAIF) to express the structure of three classical peptide drugs, quantitative structure activity relationship (QSAR) models are built by the multiple linear regression. The accuracy of the proposed model is illustrated using (cross-validation) and r2 (test set validation). Moreover, the rm2 metrics is used to further refine the predictive ability of the developed QSAR models. The results show that 3D-HoVAIF, due to the high predictive ability, offers a useful alternative to the costly and time-consuming experiments determining the bioactivity of peptide drugs.
DOI: 10.15372/JSC20150706 |
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Y.Gulseven SД±dД±r1, Д°. SД±dД±r1, F. Demiray2
1Bitlis Eren University, Faculty of Arts and Sciences, Department of Physics, Bitlis, Turkey
ygsidir@bitliseren.edu.tr. yadigar.gulseven@gmail.com
2Abant Izzet Baysal University, Vocational Higher School, Mudurnu, Bolu, Turkey
Ключевые слова: heptachlor, density of states, hyperpolarizability, NBO analysis, DFT, ESP
Страницы: 1339-1353
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
In this work, the molecular geometry of heptachlor is investigated using ab initio HF, DFT, LDA, and GGA methods. The natural bond orbital (NBO) analysis is performed at the B3LYP/6-311++G(d,p) level of theory. The first order hyperpolarizability btotal, the mean polarizability Da, the anisotropy of the polarizability Da, and the dipole moment m, are calculated by B3LYP/6-311++G(d,p) and HF/6-311++G(d,p) methods. The first order hyperpolarizability (btotal) is calculated based on the finite field approach. UV spectral parameters along with HOMO, LUMO energies for heptachlor are determined in vacuum and the solvent phase using HF, DFT, and TD-DFT/B3LYP methods implemented with the 6-311++G(d,p) basis set. Atomic charges and electron density of heptachlor in vacuum and ethanol are calculated using DFT/B3LYP and TD-DFT/B3LYP methods and the 6-311++G(d,p) basis set. In addition, after the frontier molecular orbitals (FMOs), the molecular electrostatic potential (MEP), the electrostatic potential (ESP), the electron density (ED), and the solvent accessible surface of heptachlor are visualized as a results of the B3LYP/6-311++G(d,p) calculation. Densities of states (DOS), the external electric field (EF) effect on the HOMO-LUMO gap, and the dipole moment are investigated by LDA and GGA methods.
DOI: 10.15372/JSC20150707 |
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M. Samadizadeh1, S. S. Gorgani2
1Department of Chemistry, Faculty of Basic Science, Central Tehran Branch, Islamic Azad University, Tehran, Iran
2Young Researches and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran
sarasoleimani240@yahoo.com
Ключевые слова: molecular scissors, photoisomerization, DFT, azobenzene, stilbene, open-close motion
Страницы: 1354-1358
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
DFT calculations are employed to investigate the effects of the addition of a photoisomerizable stilbene unit to Aida's molecular scissors on relative energies, dipole moments, and kinetic stability according to HOMO-LUMO energy gaps and amplitude of the open-close motion of blade moieties. The most obvious finding emerging from this study is the coming into existence of a new pair of molecular scissors operated by two photoswitchable units. Based on photoisomerization of azobenzene and stilbene units, four conformations appear for these new molecular scissors: cis-cis, cis-trans, trans-cis, and trans-trans. The HOMO-LUMO energy gaps promise that all isomers are kinetically stable. The other important finding is that in these new molecular scissors the dihedral angle between the two blade moieties can be controlled and measured through the open-close motion and the blade parts can adopt two middle states in addition to open-close forms.
DOI: 10.15372/JSC20150708 |
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Z. Sadeghian
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
sadeghianzahra421@yahoo.com
Ключевые слова: 2,3-bis(furan-2-yl)pyrazino[2,3-f][1, 10]phenanthroline, density functional theory, theoretical calculations, LanL2DZ level, B3LYP level
Страницы: 1359-1362
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
This paper reports the optimized geometrical parameters of the stationary point for 2,3-bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using the density functional theory (DFT) method at the B3LYP/ LanL2DZ level. Bond lengths and bond angles are determined for the compound and the amount of bond hybridization is calculated according to the natural bond orbital theory (NBO). The energy of frontier orbitals (HOMO and LUMO) are computed. In addition, the calculated data are accurately compared with the experimental results. This comparison shows that our theoretical data are in reasonable agreement with the experimental values.
DOI: 10.15372/JSC20150709 |
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A. H. Moussa1, M. Shalaby1, H. Talaat1, S.El-Wallid Sedik2, M.T. El-Din Kamal2
1Physics Department, Faculty of Science, Ain Shams University, Cairo, Egypt
2Theoretical Physics Department, National Research Center, Dokki, Giza, Egypt
esedik@gmail.com
Ключевые слова: reaction dynamics, potential surface, normal modes, Cl + CH в†’ HCl + CH reaction
Страницы: 1363-1368
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация >>
A time dependent quantum-mechanical QM study is performed on the Cl + CH4 → HCl + CH3 reaction, using a pseudotriatomic ab initio based surface. Probabilities present some clear peaks versus t, which we assign to transition state resonances where the light H atom oscillates between heavy Cl and CH3 groups. For ground-state reactants, the reactivity is of quantum origin. The reaction occurs through an abstraction mechanism, following both direct and an indirect mechanisms. The calculations show the participation of a short-lived collision complex in the microscopic reaction mechanism. This theoretical result and other oscillating properties found here could, however, be related to the existence of resonance for the production of HCl, as suggested by experimentalists.
DOI: 10.15372/JSC20150710 |
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Y. Umar1, J. Tijani2
1Department of Chemical and Process Engineering Technology, Jubail Industrial College, Jubail Industrial City, Saudi Arabia
umar_y@jic.edu.sa
2Department of General Studies, Jubail Industrial College, Jubail Industrial City, Saudi Arabia
Ключевые слова: density functional theory, rotational barrier, vibrational wavenumber, conformational preference, infrared spectra, geometry optimization, solvent effect, formylfuran, furan carbaxaldehyde, polarizable continuum model
Страницы: 1369-1376
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация >>
The torsional potentials, molecular structures, conformational stability, and vibrational wavenumbers for the rotational isomers of 2-formylfuran and 3-formylfuran are computed using the density functional theory (B3LYP) method with the 6-31+G* basis set. All structures are fully optimized and the optimized geometries, rotational constants, dipole moments, and energies are presented. From the computations, both 2-formylfuran and 3-formylfuran are predicted to exist predominantly in trans conformation with a cis-trans rotational barrier of 11.19 kcal/mol and 8.10 kcal/mol, respectively. The vibrational wavenumbers and the corresponding vibrational assignments of the molecules in the Cs symmetry are examined and the infrared spectra of the molecules are simulated using the wavenumbers and the corresponding intensities obtained from the computations. The effect of solvents on the conformational stability of all the molecules in nine different solvents (heptane, chloroform, tetrahydrofuran, dichloroethane, acetone, ethanol, methanol, dimethylsulfoxide, and water) is investigated. The integral equation formalism in the polarizable continuum model (IEF-PCM) is used for all solution phase computations.
DOI: 10.15372/JSC20150711 |
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Q. Z. Liu1,2, Y. Wang1,2, L. Qiu1,2, T. F. Wang1,2, S. N. Luo1,2, H. L. Yuan2, J.G. Lin2
1School of Chemical and Material Engineering, Jiangnan University, Wuxi, P. R. China
qiuling@jsinm.org
2Key Laboratory of Nuclear Medicine, Ministry of Health & Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi, P. R. China
linjianguo@jsinm.org
Ключевые слова: zoledronic acid, different conformations, spectroscopic properties, thermodynamic properties, electronic characteristics
Страницы: 1377-1388
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация >>
The structure, spectroscopic, thermodynamic, and electronic properties of zoledronic acid (ZL,1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyldiphosphonic acid), typical third-generation nitrogen-containing bisphosphonates (N-BPs), have been investigated systematically. Six conformations are taken into account, including three unprotonated and three protonated structures. They are optimized by four different density functional theory (DFT) methods combined with four different basis sets to evaluate their performance in predicting the structural and spectral features of ZL. Thermodynamic properties are calculated based on the harmonic vibrational analysis, including the standard heat capacity (Cp,m0), entropy (Sm0), and enthalpy (Hm0). The 1H and 13C NMR chemical shifts are calculated using the GIAO method and compared with the experimental data. Molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses are also performed to study the electronic characteristics of the title compound.
DOI: 10.15372/JSC20150712 |
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S. Chandrasekaran1, I. V. Muthu1, V. Enoch1,2
1Department of Chemistry, Karunya University, Coimbatore, Tamil Nadu, India
drisraelenoch@gmail.com
2Department of Nanosciences and Technology, Karunya University, Coimbatore, Tamil Nadu, India
Ключевые слова: host-guest complex, morin, b-cyclodextrin, C-hexylpyrogallol[4]arene, fluorescence spectroscopy
Страницы: 1389-1397
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация >>
The study of the host-guest association of Morin hydrate (MO) with b-cyclodextrin (b-CD) and C-hexylpyrogllol[4]arene (C-HPA) is reported in this paper. The iInclusion complexation of MO is studied by ultraviolet-visible, steady-state fluorescence, time-resolved fluorescence, 1H nuclear magnetic resonance (NMR), and two dimentional rotating-frame nuclear overhauser effect correlation (2D ROESY) spectroscopic techniques. The stoichiometry and the binding constant for the MO-b-CD complex are derived from the linearity of the Benesi-Hildebrand equation. The binding constant for the MO-C-HPA complex is calculated from the nonlinear curve fitting of fluorescence intensities. The effects of the acid strength on the absorption and fluorescence spectra of MO are studied in the absence and the presence of b-CD/C-HPA host molecules. The pKa values of the ground and the excited states are reported.
DOI: 10.15372/JSC20150713 |
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S. K. Amini
Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran
amini_s@ccerci.ac.ir
Ключевые слова: configuration, NMR, computational, fischerin, ab initio
Страницы: 1398-1404
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация >>
The unassigned configurations of a toxic metabolite to mammals extracted from Neosartorya fischeri (fischerin) in C19, C20, C21, and C22 are assigned as R, R, R, and S, respectively. In this assignment, the extensive ab initio calculations followed by chemical shift computations are performed. Computed chemical shifts are correlated to experimental ones in order to find the correct configuration shown here.
DOI: 10.15372/JSC20150714 |
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H. Saracoglu1, O. Ekici2
1Department of Middle Education, Educational Faculty, Ondokuz Mayis University, Kurupelit, Samsun, Turkey
hanifesa@omu.edu.tr. hanifesaracoglu@yahoo.com
2Department of Chemistry, Faculty of Sciences, Firat University, Elazig, Turkey
Ключевые слова: synthesis, thiazole, computational chemistry, X-ray structure determination, NMR spectroscopy, nonlinear optical properties
Страницы: 1405-1414
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация >>
The titled molecule 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine (C17H22N2S) is synthesized and characterized by 1H NMR, 13C NMR, IR, and X-ray single crystal determination. The compound crystallizes in the monoclinic space group P 21/ c with a = 6.3972(4) Å, b = 9.4988(6) Å, c = 26.016(2) Å and β = 93.496(7)°. In addition to the molecular geometry from the X-ray determination, vibrational frequencies and gauge, including the atomic orbital (GIAO), 1H and 13C NMR chemical shift values of the titled compound in the ground state are calculated using the density functional (B3LYP) method with 6-31G( d ), 6-31++G(d,p) and 6-311+G(2d,p) basis sets. The calculated results show that the optimized geometries can well reproduce the crystal structure. Moreover, the theoretical vibrational frequencies and chemical shift values show good agreement with the experimental values. The predicted nonlinear optical properties of the titled compound are greater than those of urea. DFT calculations of the molecular electrostatic potentials and frontier molecular orbitals of the titled compound are carried out at the B3LYP/6-31G(d) level of theory.
DOI: 10.15372/JSC20150715 |
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M. Kose1, G. Ceyhan1, S. A. Gungor1, S. Purtas1, V. McKee2
1Chemistry Department, Kahramanmaras Sütçü Imam University, Kahramanmara_, Turkey
muhammetkose@ksu.edu.tr
2Chemistry Department, Loughborough University, Leicestershire, UK
Ключевые слова: Schiff base, X-ray diffraction, p-p interactions, photoluminescence, Schiff base, X-ray diffraction, p-p interactions, photoluminescence
Страницы: 1415-1421
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация >>
A pyridine-diimine compound N,N'-[pyridine-2,6-diyldi( E )methylylidene]bis(4-chloroaniline) is synthesised by a Schiff base condensation of 2,6-diformylpyridine with 4-chloroaniline in methanol and characterised by spectroscopic and analytical techniques. The molecular structure of the compound is determined by the single crystal X-ray diffraction study. The compound crystallizes in the monoclinic crystal system, I2/ c space group with unit cell parameters a = 7.0843(12) Å, b = 6.1909(11) Å, c = 36.262(6) Å, β = 91.576(3)°, V = 1589.8(5) Å3 and Z = 4. There is an intermolecular hydrogen bonding in the molecule resulting in a 1D hydrogen bonding chain and these hydrogen bonding chains are linked by Cl…HC(aromatic) interactions forming a 2D network. Crystal packing of the compound is determined by Cl…HC and p-p interactions. In the fluorescence emission spectra in CH3CN, DMF, DMSO and EtOH, the compound shows only one emission maximum.
DOI: 10.15372/JSC20150716 |
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Г.С. Хайбуллина1, В.В. Кузнецов1,2, Е.С. Мещерякова3, Т.В. Тюмкина3, Л.М. Халилов3
1Уфимский государственный нефтяной технический университет, Россия
kuzmaggy@mail.ru
2Уфимский государственный авиационный технический университет
3Институт нефтехимии и катализа РАН, Уфа, Россия
Ключевые слова: 2-метил-1,3,2-диоксаборинан, координационная связь В-N. пиридиновый комплекс, молекулярная структура, конформер, 2-methyl-1,3,2-dioxaborinane, B-N coordination bond, pyridine complex, molecular structure, conformer
Страницы: 1422-1427
Подраздел: КРИСТАЛЛОХИМИЯ
Аннотация >>
С помощью рентгеноструктурного анализа установлена молекулярная структура 2-метил-5-нитро-5-бром-1,3,2-диоксаборинана и его комплекса с пиридином. Строение полученных соединений в растворе подтверждено также данными ЯМР спектроскопии, а кон-формационная предпочтительность их молекул - результатами расчетов методом гибридного функционала плотности.
DOI: 10.15372/JSC20150717 |
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З.Г. Алиев, А.Г. Корепин, Т.К. Гончаров, В.А. Гаранин, СМ. Алдошин
Институт проблем химической физики РАН, Черноголовка, Московская обл., Россия
aliev@icp.ac.ru
Ключевые слова: С-фторсодержащие взрывчатые вещества, 1,7-дифтор-1,1,3,5,7,7-гексанитро-3,5-диазагептан, рентгеноструктурный анализ, чувствительность к механическим воздействиям, взрывчатые свойства, C-fluorine-containing explosives, 1,7-difluoro-1,1,3,5,7,7-hexanitro-3,5-diazaheptabe, X-ray crystallographic analysis, sensitivity to mechanical actions, explosive properties
Страницы: 1428-1432
Подраздел: КРИСТАЛЛОХИМИЯ
Аннотация >>
Проведено рентгеноструктурное исследование 1,7-дифтор-1,1,3,5,7,7-гексанитро-3,5-диазагептана. Определена чувствительность к механическим воздействиям, а также совокупность расчетных и экспериментальных значений взрывчатых характеристик.
DOI: 10.15372/JSC20150718 |
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M. Boulakoud1, K. Toubal2, S. Yahiaoui1, A. Chouaih1, G. Chita3, A. Djafri2, F. Hamzaoui1
1Laboratoire de Technologie et Propriétés des Solides, Faculté des Sciences et de la Technologie, University, Abdelhamid Ibn Badis of Mostaganem, 27000 Mostaganem, Algeria
achouaih@gmail.com
2Laboratoire de Synthèse Organique Appliquée (LSOA), Département de Chimie, Faculté de Sciences, University of Oran-Es-Sénia, 31000 Oran, Algeria
3CNR-IC Institute of Crystallography, Via Amendola 122/O, 70126 Bari, Italy
Ключевые слова: synthesis, structure, X-ray diffraction, thiazolidin-4-one, theoretical calculations, organic compounds, synthesis, structure, X-ray diffraction, thiazolidin-4-one, theoretical calculations, organic compounds
Страницы: 1433-1438
Подраздел: КРИСТАЛЛОХИМИЯ
Аннотация >>
We report here the synthesis of the Z-3N(2-ethoxyphenyl)-2-N¢(2-ethoxyphenyl)-imino-thiazolidin-4-one compound. The crystal structure is determined by X-ray diffraction. The compound crystallizes in the monoclinic system with the space group P 21/ n and cell parameters: a = 9.4094(10) Å, b = 9.3066(10) Å, c = 20.960(2) Å, b = 99.0375(10)°, V = 1812.7(3) Å3 and Z = 4. The structure is refined to final R = 0.05 for 2083 observed reflections. The molecule in the crystal exhibits the intermolecular hydrogen bonds of C-H…O, C-H…N, and C-H…S types. Ab initio calculations are also performed at Hartree-Fock (HF) and density functional theory (DFT) levels. The full HF and DFT geometry optimization is carried out using the 6-31G( d , p ) basis set. The observed molecular structure is compared with that calculated by both HF and DFT methods. The optimized geometry of the titled compound is found to be consistent with the structure determined by X-ray diffraction.
DOI: 10.15372/JSC20150719 |
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A. Sharma1, S. Obrai2, R. Kumar3, A. Kaur4, M. S. Hundal4
1Department of Chemistry, Hans Raj Mahila Maha Vidyalaya, Jalandhar, Punjab, India
apparna_2007@yahoo.com
2Department of Chemistry, Dr. B.R. Ambedkar National Institute of Technology, Jalandhar, Punjab, India
3Department of Chemistry, Lyallpur Khalsa College of Engineering, Jalandhar, Punjab, India
4Department of Chemistry, Guru Nanak Dev University, Amritsar, Punjab, India
Ключевые слова: recrystallization, configurational diversity, crystal structure, solvent inclusion complexes, anion recognition, H NMR titration
Страницы: 1439-1448
Подраздел: КРИСТАЛЛОХИМИЯ
Аннотация >>
Sterically hindered meso -tetramethyl- meso -tetraarylcalix[4]pyrroles 1-4 where aryl is p -fluorophenyl 1, p- chlorophenyl 2, and p -methylphenyl 3, 4 (configurational isomers) are synthesized and purified by the recrystallization technique. They are characterized by IR, 1H and 13C NMR, and mass spectroscopy. Configurational isomers aabb (3) and aaaa (4) of meso -tetramethyl- meso -tetramethylphenylcalix[4]pyrroles are assigned by the 1H NMR studies and confirmed by the X-ray diffraction analysis. The single crystal X-ray diffraction analysis reveals that the ethanol adduct of 1, the acetone adduct of 2 and 3 adopt the 1,2-conformation while the acetone-water adduct of 1 and the acetone adduct of 4 adopt partial cone and cone conformations respectively. The conformational diversity is due to non-covalent interactions among the encapsulated guest, pyrrolic NH protons, and meso- substituents. Anion binding studies (F-, Cl-, CH3COO-, ) are carried out through 1H NMR titrations; the binding constants are evaluated using the EQNMR program, displaying that they are more selective towards fluoride rather than other anions with the 1:1 stoichiometry. The configuration of compounds drastically influences the ion-recognition processes.
DOI: 10.15372/JSC20150720 |
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P. P. S. Kumar1, P. A. Suchetan2, S. Sreenivasa1, S. Naveen3, N. K. Lokanath4, D. B. A. Kumar1
1Department of Studies and Research in Chemistry, Tumkur University, India
nirmaldb@rediffmail.com
2Department of Chemistry, University College of Science, Tumkur University, India
3Institution of Excellence, Vijnana Bhavan, University of Mysore, Manasagangotri, India
4Department of Studies in Physics, University of Mysore, Manasagangotri, India
Ключевые слова: 1,2,4-benzothiadiazines, IR spectroscopy, X-ray analysis, N-H…O hydrogen bonds, N-H…Br interactions, N-H…N interactions, C-H…O interactions, ПЂ…ПЂ stacking, 124-benzothiadiazines, IR spectroscopy, X-ray analysis, NH…O hydrogen bonds, NH…Br interactions, NH…N interactions, CH…O interactions, ПЂ…ПЂ stacking
Страницы: 1449-1456
Подраздел: КРИСТАЛЛОХИМИЯ
Аннотация >>
The synthesis of two 1,2,4-benzothiadiazine derivatives, namely, 6-bromo-4 H -spiro[1,2,4-benzothiadiazine-3,1¢-cyclobutane] 1,1-dioxide (1) and 6-bromo-1¢-ethyl-4 H -spiro[1,2,4-benzothiadiazine-3,4¢-piperidine] 1,1-dioxide (2) is described in the present work. The synthesized compounds were studied by IR, 1H and 13C NMR, and single crystal X-ray diffraction to determine their molecular and crystal structure. In both structures the conformation of the 1,2,4-thiadiazinane ring is a twisted chair and is stabilized by the intramolecular interaction of the C-H…O type. Compound 1 crystallizes in the monoclinic crystal system and space group C 2/ c with the unit cell parameters a = 15.8690(17) Å, b = 12.1453(16) Å, c = 12.0152(15) Å, b = 99.686(7)°, Z = 8 and V = 2282.7(5) Å3. Compound 2 crystallizes in the monoclinic crystal system and space group P 21/c with the unit cell parameters a = 14.5748(6) Å, b = 9.3340(5) Å, c = 12.4283(6) Å, b = 112.757(2)°, Z = 4 and V = 1559.14(13) Å3. In the crystal structures different packing motifs are implemented with the formation of supramolecular assemblies of different types due to classical hydrogen bonds such as N-H…O and intermolecular interactions of N-H…Br, N-H…N, C-H…O types and p…p stacking.
DOI: 10.15372/JSC20150721 |
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A. Sankaraperumal1, A. N. Shetty2, J. Karthikeyan1
1Department of Chemistry, Sathyabama University, Chennai, India
dr.j.karthikeyan@gmail.com; jkarthik_chem@rediffmail.com
2Department of Chemistry, National Institute of Technology Karnataka, Mangalore, India
Ключевые слова: synthesis, optical materials, chemical synthesis, crystal growth, X-ray diffraction, infrared spectroscopy, crystal structure, synthesis, optical materials, chemical synthesis, crystal growth, X-ray diffraction, infrared spectroscopy, crystal structure
Страницы: 1457-1462
Подраздел: КРИСТАЛЛОХИМИЯ
Аннотация >>
A new chalcone derivative 1-phenyl-3-(4-bis(2-chloroethyl)aminophenyl)-2-propen-1-one with the molecular formula C19H19Cl2NO is synthesized by the Claisen-Schmidt condensation reaction. A transparent yellow single crystal was obtained by the slow evaporation solution growth technique using ethanol at room temperature. The compound crystallizes in the triclinic crystal system, P -1 space group, Z = 4, calculated density = 1.332 mg/m3, V = 1736.00(8) Å3 with unit cell parameters a = 7.8899(2) Å, b = 14.1924(4) Å, c = 15.7879(4) Å, a = 83.1280(10)°, b = 81.929(2)°, g =86.4820°. The second harmonic generation efficiency is found to be 1.5 times higher than that of urea. Thermal stability of the crystal is found to be 250°C determined from the thermogravimetric analysis. The FT-IR spectroscopy is used to identify the functional groups of the synthesized compound. The optical behavior of the grown crystal is examined by the UV-visible spectral analysis, which shows that the absorbance is almost negligible in the wavelength range 400-1300 nm.
DOI: 10.15372/JSC20150722 |
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A. D. Khalaji1, K. Fejfarova2, M. DuЕЎek2
1Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
alidkhalaji@yahoo.com
2Institute of Physics of the ASCR, Prague, Czech Republic
Ключевые слова: Schiff base, characterized, single crystal, monoclinic, Schiff base, characterized, single crystal, monoclinic
Страницы: 1463-1466
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
Novel bis-NO-acyclic Schiff base compounds are synthesized by the condensation of 3-methoxy-4-(2-(4-formyl-2-ethoxyphenoxy)ethoxy)benzaldehyde with 2-aminophenol (L1) or 4-aminophenol (L2). The titled compounds with the monoclinic space group C 2/ c are characterized by elemental analyses and single crystal X-ray diffraction.
DOI: 10.15372/JSC20150723 |
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A. D. Khalaji1, S. Hafez Ghoran1, M. Pojarova2, M. DuЕЎek2
1Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
alidkhalaji@yahoo.com
2Institute of Physics, Czech Academy of Sciences, Praha, Czech Republic
Ключевые слова: synthesis, macrocyclic Schiff base, single crystal structure analysis, spectroscopy, synthesis, macrocyclic Schiff base, single crystal structure analysis, spectroscopy
Страницы: 1467-1470
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
We report the synthesis and characterization of two new macrocyclic Schiff base compounds: a 15-membered (1) and 16-membered (2) one. Their synthesis involves a Schiff base condensation of 2,2-dimethylpropanediamine and two dialdehydes: 5,5¢-dimethoxy-2,2¢-(ethane-1,2-diyldioxy)dibenzaldehyde and 5,5¢-dimethoxy-2,2¢-(propane-1,3-diyldioxy)dibenzaldehyde. The compounds are characterized by elemental analysis (CHN), FT-IR, 1H and 13C-NMR spectroscopy, and single crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group Cc with a = 11.0668(5) Å, b = 11.7962(5) Å, c = 17.1980(9) Å, b = 103.611(5)°, V = 2182.08(18) Å3, Z = 4, R ( F 2 > 2s( F 2)) = 0.048 and wR ( F 2) == 0.150, while compound 2 crystallizes in the monoclinic space group C 2/ c with a = 38.4782(15) Å, b = 5.6309(2) Å, c = 20.4029(7) Å, b = 102.524(4)°, V = 4315.4(3) Å3, Z = 8, R ( F 2 > 2s( F 2)) = 0.051 and wR ( F 2) = 0.130.
DOI: 10.15372/JSC20150724 |
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П.А. Слепухин, Л.Н. Баженова, Е.Б. Летова, В.И. Филякова
Институт органического синтеза им. И.Я. Пестовского УрО РАН, Екатеринбург, Россия
vif@ios.uran.ru
Ключевые слова: 2-морфолино-5-трифторметил-1,3,4-тиадиазол, стандартный образец, рентгеноструктурный анализ, 2-morpholino-5-trifluoromethyl-1,3,4-thiadiazole, certified reference material, X-ray crystallographic analysis
Страницы: 1471-1472
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
Методом РСА определены особенности молекулярной и кристаллической структур 2-морфолино-5-трифторметил-1,3,4-тиадиазола - основного вещества стандартного образца состава трифторметилморфолинотиадиазола для количественного элементного анализа фторорганических соединений.
DOI: 10.15372/JSC20150725 |
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Н.Ф. Кириллов, Е.А. Никифорова, М.В. Дмитриев
Пермский государственный национальный исследовательский университет, Россия
kirillov@psu.ru
Ключевые слова: синтез, рентгеноструктурный анализ, реакция Реформатского, этил оксохроманкарбоксилат, метил бромциклобутанкарбоксилат, synthesis, X-ray crystallographic analysis, Reformatsky reaction, ethyl oxochromenecarboxylate, methyl bromocyclobutanecarboxylate
Страницы: 1473-1475
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
Взаимодействием метил 1-бромциклобутанкарбоксилата с цинком и этил 6-бром-2-оксо-2//-хромен-3-карбоксилатом получен этил Е-6-бром-4-[1-(метоксикарбонил)циклобутил]-2-оксохроман-З-карбоксилат, строение которого установлено методом рентгеноструктурного анализа.
DOI: 10.15372/JSC20150726 |
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Z.-X. Liu
School of Chemistry and Chemical Engineering, Linyi University, Linyi Shandong, P. R. China
zengxin_liu@163.com
Ключевые слова: synthesis, hiocarboxyhydrazones, antimicrobial activity, crystal structure, hydrogen bonding, synthesis, hiocarboxyhydrazones, antimicrobial activity, crystal structure, hydrogen bonding
Страницы: 1476-1480
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
A series of fluoro- and hydroxy-substituted thiocarboxyhydrazones, 2-(3-fluorobenzylidene)-N-methylhydrazinecarbothioamide (1), 2-(2,3-difluorobenzylidene)-N-methylhydrazinecarbothioamide (2), and 2-(2-hydroxybenzylidene)-N-methylhydrazinecarbothioamide (3), are synthesized and characterized by elemental analysis, IR and UV-vis spectra, and single crystal X-ray diffraction. Structures of the three compounds are similar, but with a slight modification due to fluoro substituting groups. The crystal structures of the compounds are stabilized by hydrogen bonds and π⋯π interactions. The antimicrobial activity of the compounds shows that they are effective against some bacteria.
DOI: 10.15372/JSC20150727 |
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Y.-L. Dong, C. Li, X.-F. Meng, X. Zhou, J.-J. Ma
College of Sciences, Agricultural University of Hebei, Baoding, P. R. China
majingjun71@126.com
Ключевые слова: synthesis, Schiff base, crystal structure, X-ray diffraction, hydrogen bonding, ПЂв‹ЇПЂ interaction
Страницы: 1481-1485
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
Two bromo-substituted Schiff bases 5-bromo-2-methoxy-4-( p -tolyliminomethyl)phenol (1) and 2-bromo-6-[(6-methylpyridin-2-ylimino)methyl]phenol (2) are prepared and characterized by elemental analysis, 1H and 13C NMR, and single crystal X-ray diffraction. Compound 1 crystallizes in the triclinic space group with unit cell dimensions a = 6.228(1) Å, b = 10.929(2) Å, c = 21.312(2) Å, α = 104.230(2)°, β = 91.780(2)°, γ = 90.890(2)°, V = 1405.0(4) Å3, Z = 4, R 1 = 0.0359, and wR 2 = 0.0830. Compound 2 crystallizes in the monoclinic space group P 21/ c with unit cell dimensions a = 8.180(2) Å, b = 12.011(3) Å, c = 12.843(3) Å, β = 106.263(2)°, V = 1211.4(4) Å3, Z = 4, R 1 = 0.0364, and wR 2 = 0.0889. X-ray diffraction indicates that the Schiff base molecules of the compounds display trans configuration with respect to the C=N double bonds. The crystal structures of the compounds are stabilized by hydrogen bonds and weak π⋯π interactions.
DOI: 10.15372/JSC20150728 |
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F. N.-F. How1, N. Jamaluddin1, S. N. Abdul Halim2, V. S. Lee2
1Department of Chemistry, Kulliyyah of Science, International Islamic University Malaysia, Jalan Sultan Ahmad Shah, Bandar Indera Mahkota, 25200 Kuantan, Pahang, Malaysia
howfiona@gmail.com; howfiona@iium.edu.my
2Department of Chemistry, Universiti Malaya, Kuala Lumpur, Malaysia
Ключевые слова: carbohydrazide, urea derivatives, sulfur based molecule, hydrogen interaction, tautomeric transition, carbohydrazide, urea derivatives, sulfur based molecule, hydrogen interaction, tautomeric transition
Страницы: 1486-1491
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
The single crystal X-ray analysis of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea shows that the compound crystallizes in the triclinic system with the space group P -1 and Z = 4. The asymmetric unit contains two independent molecules of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea. Both bis(benzylsulfanyl)methylidene groups are in a trans configuration with respect to the C16/O1/N3/N4 and C32/O2/N7/N8 fragments, respectively. The tautomeric transition energies of the three tautomeric forms are calculated at the generalized gradient approximation (GGA) level by the BLYP/DND method to estimate the kinetic and thermodynamic barriers. The keto form has a lower energy than the other two forms. Relatively lower values of kinetic barriers (about 58 kcal/mol for the transition between ( a ) and ( b ) forms) are found.
DOI: 10.15372/JSC20150729 |
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K. Avasthi1, R. Kant1, S. Aswal1, A. K. Tewari1, U. Yadav1, U. D. Misra2, P. R. Maulik1
1CSIR - Central Drug Research Institute (CDRI), Sector-10, Jankipuram Extension, Sitapur Road, Lucknow 226031, India
kavasthi@rediffmail.com
2Department of Physics, University of Lucknow, Lucknow, 226007, (U.P.)
Ключевые слова: propylene linker, arene interaction, single crystal X-ray diffraction studies, propylene linker, arene interaction, single crystal X-ray diffraction studies, propylene linker, arene interaction, single crystal X-ray diffraction studies
Страницы: 1492-1495
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
The title compound C29H28N8O4, 1,1¢-(propane-1,3-diyl)bis(5-benzyl-7-methyl-1H-pyrazolo[3,4-d]××pyrimidine-4,6(5H,7H)-dione) is characterized by single crystal X-ray diffraction. It crystallizes in the centrosymmetric space group P , with two molecules in the unit cell. There is one formula unit in the asymmetric unit with a folded conformation due to arene interaction and an unusually large angle of 124° in the propylene linker. The crystal structure is stabilized due to the presence of π-π and C-H…O interactions.
DOI: 10.15372/JSC20150730 |
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N. Ullah, M. Altaf, M. Mansha, A. O. Ba-Salem
Chemistry Department, King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia
nullah@kfupm.edu.sa
Ключевые слова: arylpiperidinyl-2(1H)-3,4-dihydroquinolinones, 5-HT receptor, D receptor, schizophrenia, adoprazine, arylpiperidinyl-2(1H)-3,4-dihydroquinolinones, 5-HT receptor, D receptor, schizophrenia, adoprazine
Страницы: 1496-1499
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
8-(1-((5-Cyclopentenylpyridin-3-yl)methyl)piperidin-4-yl)-3,4-dihydroquinolin-2(1H)-one (1) and 8-(1-(3-cyclopentenylbenzyl)piperidin-4-yl)-3,4-dihydroquinolin-2(1H)-one (2) are synthesized and obtained in the crystalline state for X-ray diffraction studies. In the asymmetric unit of compound 1, there are two independent molecules (A and B) having similar conformations. In the crystals of compounds 1 and 2, individual molecules are linked by pairs of N-H⋯O hydrogen bonds forming A-A and B-B inversion dimers with (8) ring motifs. The dimers are stabilized by N-O hydrogen bonds and are linked via C-H⋯O short contact interactions, forming a three-dimensional and two-dimensional networks in 1 and 2 respectively. The network in 2 is further stabilized by a number of C-H⋯p interactions. Compounds 1 and 2 have a dual dopamine D2 and serotonin 5-HT1A receptor profile.
DOI: 10.15372/JSC20150731 |
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А.В. Ермолаев1, М.А. Шестопалов1,2, Н.В. Куратьева1,2, Ю.В. Миронов1,2
1Институт неорганической химии им. А.В. Николаева СО РАН, Новосибирск, Россия
ermolaev@niic.nsc.ru
2Новосибирский национальный исследовательский государственный университет
Ключевые слова: комплекс диоксорения(У), 3,5-лутидин, кристаллическая структура, dioxorhenium(V) complex, 3,5-lutidine, crystal structure
Страницы: 1500-1502
Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация >>
Реакцией ReI3 с 3,5-лутидином (3,5-lut) в ацетонитриле получен комплекс транс- [ReO2(3,5-lut)4]l3 - транс-диоксотетра(3,5-лутидин)рения(V) трииодид. Структура триклинная, пр. гр. РТ, а =8,5224(9), b = 8,9607(9), с = 12,6271(12) А, α = 76,987(3), β = 73,932(3), γ = 65,500(3)°, V= 836,44(15) A3, Z= 1, dвыч = 2,040 г/см3. Атомы Re имеют октаэдрическое координационное окружение, образованное атомами N молекул 3,5-лутидина и атомами О, находящимися в транс-положении.
DOI: 10.15372/JSC20150732 |
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