摘要
采用密度泛函理论中的CAM-B3LYP方法,在6-31G(d)基组水平上优化不同条件下左旋体苯丙氨酸(S-Phe)分子的几何构型.结果表明:在隐式溶剂甲醇与气相条件下,S-Phe分子体系电荷转移的定性结果基本一致,定量结果略有差别,其中各片段的S2激发态基本一致,仅COOH片段的S2激发态差别为2.2%,S4激发态差别为0.4%~2.8%;在不同环境下,定性分析缺少一个S5激发态,由Becke方法计算的激发态S2和S4电荷转移相差分别约为2.5%~8%.
Using the CAM-B3LYP method of density functional theory,we optimized the geometric configuration of S-phenylalanine(S-Phe)molecule at 6-31G(d)basis set under different conditions.The results show that,under the conditions of implicit methanol solvent and the gas phase,the qualitative results of charge transfer in S-Phe molecular system are basically consistent,the quantitative results are slightly different,the S2 excited states of each fragment are basically consistent,only the difference of S2 excited state of COOH fragment is 2.2%,and the difference of S4 excited state is 0.4%-2.8%.The qualitative analysis lacks an S5 excited state in different environments.The difference of charge transfer of S2 and S4 excited states calculated by Becke method is about 2.5%-8%.
作者
祝颖
陈洪斌
ZHU Ying;CHEN Hongbin(College of Biomedical Engineering,Jilin Medical University,Jilin 132013,Jilin Province,China)
出处
《吉林大学学报(理学版)》
CAS
北大核心
2019年第2期417-422,共6页
Journal of Jilin University:Science Edition
基金
吉林省教育厅"十三五"科学技术研究项目(批准号:吉教科合字[JJKH20180825KJ])
吉林省教育厅"十二五"科学技术研究项目(批准号:吉教科合字[2014545])
关键词
苯丙氨酸
自然跃迁轨道
电荷转移
轨道片段
phenylalanine
natural transition orbit(NTO)
charge transfer
orbital fragment