Article ID Journal Published Year Pages File Type
1234168 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008 10 Pages PDF
Abstract
The solid phase FT-IR and FT-Raman spectra of 1-{6-(4-chlorophenyl)-1-[(6-chloropyridin-3-yl)methyl]-2-[(6-chloropyridin-3-yl)methylsulfanyl]-4-methyl-1,6-dihydropyrimidin-5-yl}ethanone (C25H21Cl3N4OS) were recorded in the region 4000-400 and 3500-100 cm−1, respectively. The vibrational spectra have been computed using density functional theory (B3LYP) and ab initio molecular orbital calculation (HF) with 6-31G(d, p) basis sets. A close agreement was achieved between the observed and calculated frequency by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable.
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Physical Sciences and Engineering Chemistry Analytical Chemistry
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