Quantum-chemical study of aminoacetic acid cyclic dimers

被引：0

作者：

Kutzhanova, K. Zh. ^{[1
]}

Kurmanova, A. F. ^{[1
]}

Pustolaikina, I. A. ^{[1
]}

Su, Xintai ^{[2
]}

机构：

[1] Ye A Buketov Karaganda State Univ, Karaganda, Kazakhstan

[2] Xinjiang Univ, Urumqi, Peoples R China

来源：

BULLETIN OF THE UNIVERSITY OF KARAGANDA-CHEMISTRY | 2016年 / 84期

关键词：

quantum chemical calculations; ab initio UHF 3-21G; hydrogen bond; aminoacetic acid; glycine; dimers; associates; cyclic complexes by hydrogen bonding; geometric and energy parameters; charge distribution; complexation energy; hydrogen bond energy;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Cyclic dimers of aminoacetic acid were investigated by ab initio UHF 3-21G method using the Gaussian-2009 program. Four types of aminoacetic acid cyclic dimers were registered by quantum-chemical method. Comparative analysis of geometry, charge and energy parameters of aminoacetic acid dimers and individual molecule was performed. Complexation energy of studied dimers was estimated.

引用

页码：33 / 37

页数：5

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