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

页码：892 / 898

页数：7

共 34 条

[1]

[Anonymous], 1981, INFRARED RAMAN CHARA, DOI DOI 10.1021/jp109194v

[2] Energy optimization, vibrational frequencies and asymmetric potential function for internal rotation in 2-methyl-2-butenoyl fluoride and chloride [J].

Badawi, HM .

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, 425 (03) :227-236

[3] Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing [J].

Becke, AD .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (03) :1040-1046

[4] CRYSTAL-STRUCTURES OF ALPHA-TRANS-METHOXY-CINNAMIC AND PARA-METHOXY-CINNAMIC ACIDS AND THEIR RELATION TO THERMAL MESOMORPHISM [J].

BRYAN, RF ;

FREYBERG, DP .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1975, (15) :1835-1840

[5]

Colthup N.B., 1990, Introduction to Infrared and Raman Spectroscopy

[6]

Dennington R., 2016, GaussView, version 6.0 16, P143

[7] Theoretical calculation of spectra of dibutyl phthalate and dioctyl phthalate [J].

Du, Jian-Bin ;

Tang, Yan-Lin ;

Long, Zheng-Wen ;

Hu, Shuang-Hui ;

Li, Tao .

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 88 (05) :819-822

[8]

Frisch M. J., 2016, GAUSSIAN16 REVISION

[9]

Han YX, 2010, SPECTROSC SPECT ANAL, V30, P1802, DOI 10.3964/j.issn.1000-0593(2010)07-1802-04

[10]

Kaya Neslihan, 2012, DUMLUPINAR ONIVERSIT, V27

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