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

被引：20
|
作者：
Tao, Yaping [1 ]
Han, Ligang [1 ]
Han, Yunxia [1 ]
Liu, Zhaojun [1 ]
机构：
[1] Luoyang Normal Univ, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 137卷
基金：
中国国家自然科学基金;
关键词：
Trans-3-phenylacryloyl chloride; Density functional theory; Infrared spectra; Raman spectra; Vibrational analysis; AB-INITIO; FT-IR; RAMAN-SPECTRA; CONFORMATIONAL-ANALYSIS; FORCE-CONSTANTS; METHYL; FIELDS;
D O I：
10.1016/j.saa.2014.09.025
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
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. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：892 / 898
页数：7
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