R型半胱氨酸体系电荷转移百分数的理论计算

吉林大学学报(理学版) ›› 2019, Vol. 57 ›› Issue (1): 151-155.

R型半胱氨酸体系电荷转移百分数的理论计算

张志军¹, 乔斌², 郭煌³, 宋炳章², 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院和公共教研部, 河北邢台 054000；3. 邢台医专第三附属医院, 河北邢台 054000

收稿日期:2018-04-23 出版日期:2019-01-26 发布日期:2019-02-08
通讯作者: 郭树怀 E-mail:guoshuhuai@163.com

Theoretical Calculation of Charge Transfer Percentage for RCysteine System#br#

ZHANG Zhijun¹, QIAO Bin², GUO Huang³, SONG Bingzhang², GUO Shuhuai²

1. College of Mathematics and Statistics, Baicheng Normal University, Baicheng 137000, Jilin Province, China;2. Department of Pharmacy and Ministry of Public Education, Xingtai Medical College, Xingtai 054000,Hebei Province, China; 3. Xingtai Medical Third Affiliated Hospital, Xingtai 054000, Hebei Province, China

Received:2018-04-23 Online:2019-01-26 Published:2019-02-08
Contact: GUO Shuhuai E-mail:guoshuhuai@163.com

摘要/Abstract

摘要： 采用密度泛函理论中的CAM-B3LYP方法, 在6-31G(d)基组水平上优化气相条件下R型半胱氨酸(R-Cys)分子的几何构型, 理论研究电子激发过程中R-Cys体系片段间的电荷转移特征, 并基于弛豫与非弛豫激发态密度计算片段间的电荷转移百分数. 结果表明: 对于SH片段, S0到S3的电荷转移百分数为57.96%；对于COOH片段, S0到S1~S5各激发态的电荷转移百分数均为负值, 二者电荷转移的定性结果一致；对于NH2片段, S0到S1和S4的电荷转移百分数分别为6.98%和31.45%.

关键词: 半胱氨酸, 电子密度, 电荷转移, 理论计算

Abstract: Using the CAMB3LYP method of density functional theory, we optimized the geometric configuration of R-Cysteine (R-Cys) molecule in gas phase at 6-31G (d) basis set, theoretically studied the charge transfer characteristics between fragments of R-Cys system during the electron excitation, and calculated the charge transfer percentage between fragments based on the excited state density of relaxation and nonrelaxation. The results show that for SH fragment, the charge transfer percentage from S0 to S3 is 57.96%. For COOH fragment, the charge transfer percentages of the excited states from S0 to S1—S5 are negative, and the qualitative results of charge transfer are consistent. For NH₂ fragments, the charge transfer percentages from S0 to S1 and S4 are 698% and 3145%, respectively.

Key words: cysteine, electron density, charge transfer, theoretical calculation

中图分类号:

O561.4

张志军, 乔斌, 郭煌, 宋炳章, 郭树怀. R型半胱氨酸体系电荷转移百分数的理论计算[J]. 吉林大学学报(理学版), 2019, 57(1): 151-155.

ZHANG Zhijun, QIAO Bin, GUO Huang, SONG Bingzhang, GUO Shuhuai. Theoretical Calculation of Charge Transfer Percentage for RCysteine System#br#[J]. Journal of Jilin University Science Edition, 2019, 57(1): 151-155.

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