Article ID Journal Published Year Pages File Type
1236719 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2006 11 Pages PDF
Abstract
Ab initio quantum chemical and experimental spectroscopic studies in the infrared (4000-60 cm−1) 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.
Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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