کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1251056 | 970884 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
HF and DFT studies and vibrational spectra of 1,2-bis(2-pyridyl)ethylene and its zinc (II) halide complexes
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: HF and DFT studies and vibrational spectra of 1,2-bis(2-pyridyl)ethylene and its zinc (II) halide complexes HF and DFT studies and vibrational spectra of 1,2-bis(2-pyridyl)ethylene and its zinc (II) halide complexes](/preview/png/1251056.png)
چکیده انگلیسی
Ab initio restricted Hartree-Fock and density function theory calculations using BLYP, B3LYP and B3PW91 functionals were carried out to study molecular structure and vibrational spectrum of 1,2-bis(2-pyridyl)ethylene (which is abbreviated as bpe). Comparison of calculated and experimental results indicates the density functional B3LYP and BLYP/6-311G* methods are more accurate in predicting fundamental vibrational frequencies than the scaled other approaches. On the basis of calculated results, assignment of fundamental vibrational modes of bpe was proposed. Complexes of the type Zn(bpe)X2 [where XÂ =Â Cl, Br, I] have been studied in the 4000-400Â cmâ1 region, and assignments of all the observed bands were made. The analysis of the infrared spectra indicates that there is some structure-spectra correlations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 43, Issue 2, 11 March 2007, Pages 335-343
Journal: Vibrational Spectroscopy - Volume 43, Issue 2, 11 March 2007, Pages 335-343
نویسندگان
Z. Ãzhamam, M. Yurdakul, Å. Yurdakul,