隐式溶剂下S-亮氨酸体系分子轨道NAO贡献的计算

吉林大学学报(理学版) ›› 2018, Vol. 56 ›› Issue (6): 1521-1525.

隐式溶剂下S-亮氨酸体系分子轨道NAO贡献的计算

张志军¹, 郭树怀²

1. 白城师范学院数学与统计学院, 吉林白城 137000； 2. 邢台医学高等专科学校药学系物理学教研室, 河北邢台 054000

收稿日期:2018-03-12 出版日期:2018-11-26 发布日期:2018-11-27
通讯作者: 郭树怀 E-mail:guo-shuhuai@163.com

Calculation of NAO Contribution of Molecular OrbitalS-Leu System under Implicit Solvent#br#

ZHANG Zhijun^1, GUO Shuhuai²

1. College of Mathematics and Statistics, Baicheng Normal University, Baicheng 137000, Jilin Province, China;2. Physics Teaching and Research Section, Department of Pharmacy,Xingtai Medical College, Xingtai 054000, Hebei Province, China

Received:2018-03-12 Online:2018-11-26 Published:2018-11-27

摘要/Abstract

摘要： 利用高斯内置的自然键轨道(NBO)分析程序, 计算不同隐式溶剂下S-亮氨酸（S-Leu）体系分子轨道的自然原子轨道(NAO)贡献. 结果表明：隐式溶剂甲醇和氯仿对S-Leu体系分子轨道根据所属中心加和的NAO贡献影响较大, 隐式溶剂甲醇和H₂O的NAO贡献计算结果更接近; 隐式溶剂甲醇下羧基片段的NAO贡献总值与隐式溶剂H₂O下的计算结果更接近；隐式溶剂氯仿、甲醇和H₂O对羧基片段的NAO贡献影响不同.

关键词: 亮氨酸分子, 分子轨道成分, 自然原子轨道, 隐式溶剂

Abstract: We calculated the contributions of the natural atomic orbital (NAO) of the molecular orbital S-Leu system under different implicit solvents by using the Gaussian natural bond orbital (NBO) analysis program. The results show that the implicit solvent methanol and chloroform have great influence on the molecular orbital of S-Leu system according to the contribution of NAO. The contribution of NAO of implicit solvent methanol is closer to the calculation result of the implicit solvent H₂O. The total contribution value of NAO of carboxyl fragment under implicit solvent methanol is closer to
the calculation result of the implicit solvent H₂O. The effect of contribution of NAO of carboxyl fragment under implicit solvent chloroform is different from implicit solvents methanol and H₂O.

Key words: leucine molecule, molecular orbital component, natural atomic orbit (NAO), implicit solvent

中图分类号:

O561.4

张志军, 郭树怀. 隐式溶剂下S-亮氨酸体系分子轨道NAO贡献的计算[J]. 吉林大学学报(理学版), 2018, 56(6): 1521-1525.

ZHANG Zhijun, GUO Shuhuai. Calculation of NAO Contribution of Molecular OrbitalS-Leu System under Implicit Solvent#br#[J]. Journal of Jilin University Science Edition, 2018, 56(6): 1521-1525.

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