Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine

被引：0
|
作者：
N. I. Giricheva
M. S. Kurbatova
E. Yu. Tyunina
V. G. Badelin
机构：
[1] Ivanovo State University,Krestov Institute of Solution Chemistry
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 2017年 / 58卷
关键词：
amino acids; glycine; cysteine; sodium dodecylsulfate; complexes; quantum chemical calculations; DFT method; molecular structure; geometric characteristics;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The quantum chemical modeling of sodium dodecylsulfate (DDSNa) complexes with glycine (Gly) and cysteine (Cys) is carried out at the DFT/B97D level using the Grimme hybrid exchange-correlation functional with a dispersion correction and the 6-311++G(2d,2p) basis set. The structure of the Gly and Cys molecular and zwitterionic forms is examined. The structures and the formation energies of DDSNa…Gly and DDSNa…Cys complexes are determined. The effect of the amino acid structural features on the stability of the complexes they form with DDSNa is analyzed. The NBO analysis of the electron density distribution in the DDSNa molecule is performed.
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页码：1604 / 1610
页数：6
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