Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1251056 | Vibrational Spectroscopy | 2007 | 9 Pages |
Abstract
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.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Z. Ãzhamam, M. Yurdakul, Å. Yurdakul,