吉林大学学报(理学版) ›› 2021, Vol. 59 ›› Issue (2): 391-396.

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水环境下甲硫氨酸混合体系手性转换反应物的电子激发特性

李莹, 陈洪斌   

  1. 吉林医药学院 生物医学工程学院, 吉林 吉林 132013
  • 收稿日期:2020-06-28 出版日期:2021-03-26 发布日期:2021-03-26
  • 通讯作者: 陈洪斌 E-mail:15143215955@163.com

Electronic Excitation Characteristics of Chiral Conversion Reactants of Methionine Mixed System in Water Environment

LI Ying, CHEN Hongbin   

  1. College of Biomedical Engineering, Jilin Medical University, Jilin 132013, Jilin Province, China
  • Received:2020-06-28 Online:2021-03-26 Published:2021-03-26

摘要: 用密度泛函理论(DFT)中的B3LYP方法, 在6-311+G(2df)基组水平上优化气相条件下甲硫氨酸(Met)分子的几何构型, 并在PBE0/def2-TZVPP下, 用含时密度泛函理论(TDDFT)方法计算得到隐式溶剂甲醇下Met与H2O分子以1∶1和1∶2混合体系手性转换反应物的分子轨道(MO)特征及空穴-电子分布等值面图, 并用图解对比分析电子激发特性. 结果表明: 三者定性分析结果基本一致, 其中S-Met-CH3OH与S-Met-CH3OH+1H2O和S-Met-CH3OH+2H2O的激发态S9定性结果不一致, S-Met-CH3OH+2H2O与S-Met-CH3OH+1H2O的激发态S7定性结果不一致; 水链对S-Met-CH3OH分子体系的电子激发特性有一定影响.

关键词: 甲硫氨酸, 手性分子, 混合体系, 空穴-电子, 电子激发

Abstract: Using B3LYP method of density functional theory (DFT), the geometry of methionine (Met) was optimized under the gas phase condition at the level of 6-311+G(2df) basis set, and under the PBE0/def2-TZVPP, using the method of time-dependent density functional theory (TDDFT), we obtained the molecular orbital (MO) characteristics, and hole-electron distribution isosurface maps of the chiral conversion reactants of Met and H2O molecules with 1∶1,1∶2 mixed system in the implicit methanol solvent,  compared and analyszed electronic excitation characteristics with diagrams. The results show that the three qualitative analysis results are basically consistent, and the qualitative results of excitaed state S9 of S-Met-CH3OH are inconsistent with those of S-Met-CH3OH+1H2O and S-Met-CH3OH+2H2O, the qualitative results of excited state S7 of S-Met-CH3OH+2H2O and S-Met-CH3OH+1H2O are inconsistent, and the water chain has a certain effect on the electronic excitation characteristics of S-Met-CH3OH molecular system.

Key words: methionine, chiral molecule, mixed system, hole-electron, electronic excitation

中图分类号: 

  • O561.4