title: Experimental and theoretical study on IR and NMR spectra of several tetrachlorinated diphenyl sulfides.
abstract: Tetrachlorinated diphenyl sulfides (TCDPSs) are environmentally interesting compounds. In this paper, both experimental and theoretical studies on IR and (1)H NMR as well as (13)C NMR chemical shifts of 4 synthesized TCDPSs have been carried out. The optimized geometries were obtained at the B3LYP/6-311G** level by using the Gaussian 03 program. Meanwhile, related spectral parameters were calculated. In addition, the experimental values were compared with the calculated ones. The results show that the scaled theoretical vibration frequencies are in good accordance with the observations, and computed chemical shifts are consistent with the experimental values.
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Xianlin Campus, Nanjing University, Nanjing, Jiangsu 210046, PR China.
authors.forename: Ruijuan
authors.initials: R
authors.lastname: Qu
authors.forename: Xuesheng
authors.initials: X
authors.lastname: Zhang
authors.forename: Qi
authors.initials: Q
authors.lastname: Zhang
authors.forename: Xi
authors.initials: X
authors.lastname: Yang
authors.forename: Zunyao
authors.initials: Z
authors.lastname: Wang
authors.forename: Liansheng
authors.initials: L
authors.lastname: Wang
mesh_terms: D056246:Chemistry, Analytic; D002722:Chlorobenzenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008954:Models, Biological; D008962:Models, Theoretical; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013440:Sulfides / Q000737:chemistry*; D014732:Vibration
chemical_list: D002722:Chlorobenzenes; D013440:Sulfides; C444009:diphenyl sulfide