STRUCTURE AND DFT CALCULATIONS OF 2-{[3-METHYL-3-PHENYL-CYCLOBUTYL)-THIAZOL-2-yl]-HYDRAZONOMETHYL}-PHENOL
F. Gentepe1, H. Saraholu1, N. Malinkan1, Г‡. YГјksektepe2, A. Hukurovali3
1 Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University
2 Department of Physics, Faculty of Science, Cankiri Karatekin University
3 Department of Chemistry, Faculty of Arts and Sciences, Firat University
feyizanguntepe@gmail.com
Ключевые слова: crystal structure, IR spectroscopy, DFT calculations
Страницы: 612-616
Аннотация
The title compound 2-{[3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol (C21H21N3S1O1) crystallizes in the P-1 triclinic space group with a = 5.8880(4), b = 9.5618(5), c = 17.0484(10) Å, α = 80.214(5)°, β = 80.532(5)°, γ = 80.116(5)°. In addition to molecular geometry and packing from X-ray experiment, we have also calculated the molecular geometry and vibrational frequencies of the title compound in the ground state using density functional theory DFT (B3LYP) with the 6-31G(d,p) basis set. Apart from this, the structure of the title compound is characterized by 1H NMR, 13C NMR, IR and UV-vis. Spectra, and the experimental emission energies are compared with the HOMO-LUMO energy gaps calculated by the DFT method.
|
