Met+H2O复合体系手性转变反应中间体电子激发表征

基于M06-2X理论方法, 在加有弥散函数的aug-cc-pVTZ基组水平上, 用含时密度泛函理论(TDDFT)方法进行电子激发计算, 给出隐式溶剂氯仿下Met(甲硫氨酸)+H₂O复合体系手性转变中第一基元反应中间体INT₁-S-Met-CHCl₃+H₂O分子体系的空穴-电子、自然跃迁轨道(NTO)和电荷密度差(CDD)分布等值面图, 并分析中间体激发态的性质及其电子结构. 结果表明： H原子迁移形成中间体, 引起Met分子体系结构发生显著变化； 基于NTO、空穴-电子和CDD等值面与空穴-电子数据分析对INT₁-S-Met-CHCl₃+H₂O分子体系激发态激发类型互认具有一致性.

Electronic Excitation Characterization of Intermediates in Chiral Transition Reaction of Met+H2O Composite System

Based on the M06-2X theoretical method, the electronic excitation was calculated by time-dependent density functional theory (TDDFT) at the level of the aug-cc-pVTZ base group with dispersion function, we gave the isosurface diagrams of hole-electron, natural transition orbit (NTO) and charge density difference (CDD) of the first elementary reaction intermediate INT₁-S-Met-CHCl₃+H₂O molecular system in the chiral transition of the Met(methionine)+H₂O composite system under implicit solvent chloroform, and analyzed the properties and electronic structure of the excited states of the intermediates. The results show that: H atoms migrate to form intermediates, resulting in significant changes in the structure of Met molecular system, based on NTO, hole-electron and CDD isosurfaces, the mutual recognition of excitation types of excited states of INT₁-S-Met-CHCl₃+H₂O molecular system is consistent with the hole-electron data analysis.