Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1250055 | Vibrational Spectroscopy | 2008 | 5 Pages |
Abstract
MP2/6-31++G(d,p) ab initio molecular orbital calculations have been employed to investigate the effect of the F-Hâ¯N hydrogen bond between aromatic azines and hydrogen fluoride on the degree of aromaticity of these azines in considering the CH stretching region of its IR spectrum. Our results have revealed a lowering of the aromatic character of the azine ring. This corresponds to larger vibrational frequencies and smaller CH stretching intensities after complexation. An analysis based on a charge-charge flux-overlap model for infrared intensities indicates that this decrease on the intensity values is mainly due to the CH charge flux term. It becomes less negative upon the H-bond formation, whereas the hydrogen charge is only slightly increased.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Victor H. Rusu, João Bosco P. da Silva, Mozart N. Ramos,