title: Experimental and theoretical studies on the vibrational spectra of trans-3-phenylacryloyl chloride.
abstract: The infrared and Raman spectra of trans-3-phenylacryloyl chloride (TPC) were reported and compared with the theoretical results calculating at B3LYP/6-311++G (d, p) level. Both wavenumbers and intensities obtained from the experimental and theoretical spectra were in good agreement. A complete spectral assignment was made with the aid of potential energy distribution (PED) based on the scaled quantum mechanical (SQM) force field method. This study provided valuable insight for understanding the observed spectral features of TPC. Additionally, the HOMO-LUMO gap, molecular electrostatic potential (MEP) atomic charge distribution, and natural bond orbitals (NBO) were studied theoretically on the same basis set.
authors.affiliation: College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China. Electronic address: taoyaping2001@gmail.com.
authors.forename: Yaping
authors.initials: Y
authors.lastname: Tao
authors.affiliation: College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China.
authors.forename: Ligang
authors.initials: L
authors.lastname: Han
authors.affiliation: College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China.
authors.forename: Yunxia
authors.initials: Y
authors.lastname: Han
authors.affiliation: College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China.
authors.forename: Zhaojun
authors.initials: Z
authors.lastname: Liu
mesh_terms: D000179:Acrylates / Q000737:chemistry*; D000465:Algorithms; D002712:Chlorides / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008968:Molecular Conformation; D011789:Quantum Theory; D012984:Software; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration
chemical_list: D000179:Acrylates; D002712:Chlorides; C000600912:trans-3-phenylacryloyl chloride
keywords: Density functional theory; Infrared spectra; Raman spectra; Trans-3-phenylacryloyl chloride; Vibrational analysis