Structural and spectroscopic studies on some chloropyrimidine derivatives by experimental and quantum chemical methods.
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.
Gupta
V P
VP
Department of Physics, University of Jammu, Jammu Tawi 180 006, India. vpgupta1@indiatimes.com
Sharma
Archna
A
Virdi
Ajit
A
Ram
Vishnuji
V
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*
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