Quantum chemical investigations on spectral and dissociation properties of L-glutamic acid

被引：4
作者：
Yuan, Yuan [1 ]
Tang, Yan-Lin [1 ]
Yuan, Li [1 ]
Shi, Bin [1 ]
机构：
[1] Guizhou Univ, Sch Phys, Guiyang 550025, Guizhou, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 738卷
基金：
中国国家自然科学基金;
关键词：
L-glutamic acid; Density functional theory; External electric field; Infrared spectrum; Dissociation; FT-RAMAN; CRYSTALLIZATION; COMPLEX; STATE; DFT;
D O I：
10.1016/j.cplett.2019.136865
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The spectral and dissociation properties of l-glutamic acid in an external electric field were studied by using quantum chemical computations at the B3LYP/6-311g (d, p) level of theory. The results show that the calculated spectra agree well with the experimental spectra when there is no electric field. As the electric field increases, the infrared absorption intensity first decreases and then increases, the absorption peak redshifts, the O15-H16 bond potential well value decreases, the energy barrier decreases. When the external electric field increases to +/- 0.04 a.u., the molecules dissociate. The results are helpful for understanding the properties of the L-glutamic acid.
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页数：7
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