Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1236719 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2006 | 11 Pages |
Abstract
Ab initio quantum chemical and experimental spectroscopic studies in the infrared (4000-60Â cmâ1) and UV spectral regions are being reported on 4-chloro-2,6-dimethylsulfanyl pyrimidine-5-carbonitrile and 4-chloro-2-methylsulfanyl-6-(2-thienyl) pyrimidine-5-carbonitrile. Optimized geometries, electronic charge distribution, dipole moments and three-dimensional molecular electrostatic potential surfaces have been obtained. These have been used to understand the structure and spectral characteristics of the two compounds. A complete assignment of vibrational spectra on the basis of DFT/6-311G** and electronic spectra on the basis of TD-DFT/6-31+G* 5D calculations have been attempted for the two molecules.
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Authors
V.P. Gupta, Archna Sharma, Ajit Virdi, Vishnuji Ram,