The molecular structure, spectroscopic features and electronic properties of tioxolone under the external electric field

被引：30

作者：

Tao, Yaping ^{[1
]}

Wang, Qian ^{[1
]}

Sun, Kexi ^{[1
]}

Zhang, Qian ^{[2
]}

Liu, Wanqiang ^{[3
]}

Du, Jianbin ^{[2
]}

Liu, Zhaojun ^{[1
]}

机构：

[1] Luoyang Normal Univ, Coll Phys & Elect Informat, Key Lab Electromagnet Transformat & Detect Henan, Luoyang 471934, Peoples R China

[2] Langfang Normal Univ, Coll Sci, Langfang 065000, Peoples R China

[3] Hunan Univ Sci & Technol, Sch Chem & Chem Engn, Xiangtan 411201, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2020年 / 231卷

关键词：

Tioxolone; External electric field; Density functional theory; Structure; Spectra; HOMO-LUMO ANALYSIS; FT-IR; VIBRATIONAL-SPECTRA; PARAMETERS; RAMAN; THERMOCHEMISTRY; EXCHANGE; DYE; DFT;

D O I：

10.1016/j.saa.2020.118108

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

It is very helpful to understand the properties of molecules by studying a series of physical and chemical changes in molecules under an external electric field (EEF). Tioxolone is an important bioactive compound for its wide applications in the medical field. In this work, density function theory calculations combined with EEF were used to investigate the structure, spectra and electronic properties of tioxolone. The calculated results indicate that the bond lengths, bond angles, total energy, dipole moment, charge and aromaticity of tioxolone change under EEF. As EEF increases, the energy gap of tioxolone gradually reduces and makes it easier to participate in chemical reactions. Under the effect of EEF, the infrared and UV-Vis spectra show vibrational stark effect, which causes a redshift or blueshift of the frequency. These results help to understand the effect of EEF on structures and electronic properties for tioxolone, which will further provide effective guidance for the various application of tioxolone. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：9

共 60 条

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