title: Theoretical study on the geometry and vibration 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.
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 3500-100cm(-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.
authors.affiliation: Key Laboratory for Chemistry of Low-Dimensional Materials, Jiangsu Province, Chemistry Department, Huaiyin Teachers College, Huaian 223300, People's Republic of China. songyuanzhi@126.com
authors.forename: Yuanzhi
authors.initials: Y
authors.lastname: Song
authors.forename: Lili
authors.initials: L
authors.lastname: Zhang
authors.lastname: Huizhong
authors.forename: Deqing
authors.initials: D
authors.lastname: Shi
authors.forename: Jimin
authors.initials: J
authors.lastname: Xie
authors.forename: Ganqing
authors.initials: G
authors.lastname: Zhao
mesh_terms: D018360:Crystallography, X-Ray; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011725:Pyridines / Q000737:chemistry*; D011743:Pyrimidines / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: C531993:1-(6-(4-Chlorophenyl)-1-((6-chloropyridin-3-yl)methyl)-2-((6-chloropyridin-3-yl)methylsulfanyl)-4-methyl-1,6-dihydropyrimidin-5-yl)ethanone; D011725:Pyridines; D011743:Pyrimidines