title: Structural and spectroscopic studies on some chloropyrimidine derivatives by experimental and quantum chemical methods.
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.
authors.affiliation: Department of Physics, University of Jammu, Jammu Tawi 180 006, India. vpgupta1@indiatimes.com
authors.forename: V P
authors.initials: VP
authors.lastname: Gupta
authors.forename: Archna
authors.initials: A
authors.lastname: Sharma
authors.forename: Ajit
authors.initials: A
authors.lastname: Virdi
authors.forename: Vishnuji
authors.initials: V
authors.lastname: Ram
mesh_terms: D015394:Molecular Structure; D009570:Nitriles / Q000737:chemistry*; D011743:Pyrimidines / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013844:Thiazoles / Q000737:chemistry*
chemical_list: C512057:2-amino-5-phenyl-1,3,4-thiadiazole; C512055:4-chloro-2,6-dimethylsulfanyl pyrimidine-5-carbonitrile; C512056:4-chloro-2-methylsulfanyl-6-(2-thienyl) pyrimidine-5-carbonitrile; D009570:Nitriles; D011743:Pyrimidines; D013844:Thiazoles