Experimental and theoretical studies on the vibrational spectra of trans-3-phenylacryloyl chloride

Yaping Tao; Ligang Han; Yunxia Han; Zhaojun Liu

doi:10.1016/j.saa.2014.09.025

Experimental and theoretical studies on the vibrational spectra of trans-3-phenylacryloyl chloride

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 25:137:892-8. doi: 10.1016/j.saa.2014.09.025. Epub 2014 Sep 20.

Authors

Yaping Tao¹, Ligang Han², Yunxia Han², Zhaojun Liu²

Affiliations

¹ College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China. Electronic address: taoyaping2001@gmail.com.
² College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China.

PMID: 25280337
DOI: 10.1016/j.saa.2014.09.025

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.

Keywords: Density functional theory; Infrared spectra; Raman spectra; Trans-3-phenylacryloyl chloride; Vibrational analysis.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Acrylates / chemistry*
Algorithms
Chlorides / chemistry*
Crystallography, X-Ray
Molecular Conformation
Quantum Theory
Software
Spectrophotometry, Infrared
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
Static Electricity
Vibration

Substances

Acrylates
Chlorides
trans-3-phenylacryloyl chloride