A comparative study of the low-frequency vibrations of L-histidine molecule in different solid states

被引：6

作者：

Xu, Li ^{[1
]}

Li, Yin ^{[2
]}

Zhou, Qi ^{[2
]}

Deng, Xiaohua ^{[2
,3
]}

机构：

[1] East China Univ Technol, Dept Chem Engn & Technol, Sch Chem Biol & Mat Sci, Guanglan Ave 418, Nanchang 330013, Jiangxi, Peoples R China

[2] Nanchang Univ, Sch Sci, Dept Phys, Xuefu Ave 999, Nanchang 330031, Jiangxi, Peoples R China

[3] Nanchang Univ, Inst Space Sci & Technol, Xuefu Ave 999, Nanchang 330031, Jiangxi, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2020年 / 224卷

关键词：

Terahertz spectroscopy; DFT calculation; Low-frequency vibrations; L-Histidine; L-Histidine monohydrochloride monohydrate; TERAHERTZ ABSORPTION-SPECTROSCOPY; HYDROGEN-BONDING NETWORK; NEUTRON-DIFFRACTION; ACID; DYNAMICS; MODES; SPECTRA; MOTIONS; WATER;

D O I：

10.1016/j.saa.2019.117468

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Low-frequency vibrations of L-histidine in a neat solid state and its monohydrochloride monohydrate are both investigated using THz spectroscopy and DFT calculations. The molecular motions in those modes are further quantitatively decomposed into a number of submotions and discussed in terms of their contributions to a mode. The results show significant differences in the averaged contribution percentage of intermolecular motions and the dihedral angle distortions of the imidazole ring between these two crystals. Those phenomena are interpreted from the viewpoint of their hydrogen-bond configurations. (C) 2019 Elsevier B.V. All rights reserved.

引用

页数：6

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