COMPARISON OF COMPUTATIONAL STUDIES WITH THE X–RAY CRYSTAL STRUCTURE OF DIRECTLY SYNTHESIZED BIS(D,L–AMINOBUTYRIC)COPPER(II) COMPLEX
R. Kumar, S. Obrai
National Institute of Technology, Jalandhar, India
rakesh_nitj@yahoo.co.in
Ключевые слова: copper metal, direct synthesis, Cu(D, L-but)2, ZINDO, INDO, HOMO-LUMO
Страницы: 261-267
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация
The important feature of the present work is that the crystal data are obtained first time for the directly synthesized complex [Cu(D,L-but)2] from pure zero valent metal and butyric acid in water. Further investigation involves the comparison of structural parameters from the XRD data of the title complex [Cu(D,L-but)2] in solid state with the theoretically optimized structure in the gaseous state and its simulated spectra (vibrational and electronic) are generated. The results show that the structural parameters determined by computational studies and crystal structure studies are in good agreement. In the computational calculations, the geometric optimization is carried out using the MM3 method and electronic spectra are calculated using ZINDO, a semi-empirical quantum mechanical method of Scigress explorer 7.7. The theoretical calculations of HOMO-LUMO energies have revealed that the charge transfer interactions occur within the complex. The crystal data for the [Cu(D,L-but) 2] complex are: space group P21/c ; a = 11.096(5) Å, b = 5.062(4) Å, c = 9.475(3) Å; β = 92.4°; ρ calcd = 1.673 g/cm3; Z = 2.
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