title: Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations.
abstract: In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of o-chlorotoluene (OCT), m-chlorotoluene (MCT) and p-chlorotoluene (PCT) are presented. The vibrational frequencies of these compounds were obtained theoretically by ab initio HF and DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometries and were compared with Fourier transform infrared (FTIR) in the region of 400-4000 cm(-1) and with Raman spectra in the region of 100-4000 cm(-1). Complete vibrational assignment, analysis and correlation of the fundamental modes for these compounds have been carried out. The vibrational harmonic frequencies were scaled using scale factors, yielding a good agreement between the experimentally recorded and the theoretically calculated values.
authors.affiliation: Beijing Key Laboratory of Bioprocess, College of Chemical Engineering, Beijing University of Chemical Technology, Chaoyang District, Beijing, PR China.
authors.forename: Jidong
authors.initials: J
authors.lastname: Wang
authors.forename: Mingmin
authors.initials: M
authors.lastname: Ren
authors.forename: Shui
authors.initials: S
authors.lastname: Wang
authors.forename: Yixin
authors.initials: Y
authors.lastname: Qu
mesh_terms: D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D012997:Solvents / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods; D014050:Toluene / Q000031:analogs & derivatives* / Q000737:chemistry; D014732:Vibration; D014874:Water Pollutants, Chemical / Q000737:chemistry
chemical_list: D012997:Solvents; D014874:Water Pollutants, Chemical; C029048:2-chlorotoluene; D014050:Toluene; C499988:3-chlorotoluene; C029049:4-chlorotoluene