کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9756999 1495290 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Infrared and electronic spectra of copper (II) complex of maleonitriledithiolate and 4,4′-dimethyl-2, 2′-bipyridine and their theoretical studies
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Infrared and electronic spectra of copper (II) complex of maleonitriledithiolate and 4,4′-dimethyl-2, 2′-bipyridine and their theoretical studies
چکیده انگلیسی
The molecular structure and binding, as well as infrared and electronic spectroscopic properties for the title complex Cu(mnt)(dmbpy)(mnt2− = maleonitriledithiolate, dmbpy = 4,4′-dimethyl-2,2′-bipyridine) were studied in this paper. With semi-empirical PM3 and non-empirical DFT (B3LYP/6-311G*) methods, the molecular geometry of the complex was optimized and corresponding vibrational spectra in the gaseous state were obtained. The calculated results derived from DFT were more reasonable than those from PM3. The point group of Cu(mnt)(dmbpy) in isolated gaseous state was C2, in which CuII adopted a distorted tetrahedral geometry and the dihedral angle between the N2Cu and S2Cu planes was about 29.814°. And a complete assignment to the IR spectra of such a complicated molecule was exhibited. With ZINDO/S method an electronic spectrum was calculated. The results showed that the calculated values generally agreed with the observed ones. And a detailed explain was made on its electronic spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 62, Issues 1–3, November 2005, Pages 132-139
نویسندگان
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