气相苯丙氨酸手性转变基元反应过渡态的电子激发特征

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苯丙氨酸(Phe)分子的几何构型, 分析Phe分子体系手性转变过程中各基元反应中间体和过渡态的特征, 在PBE0/def2-TZVP下, 用含时密度泛函理论(TDDFT)方法得到气相条件下Phe分子体系手性转变过程中某过渡态在电子激发过程中的激发态特性. 结果表明： 根据Δr指数和空穴-电子指数的电子激发特征判据, 可有效指认较明显的激发态特征, 并直接给出基元反应中过渡态分子体系激发特征的判断结果.

Electronic Excitation Characteristics of Transition State of Gas Phase Phenylalanine Chiral Transition Elementary Reaction

Using the B3LYP method of density functional theory (DFT), the author optimized the geometry of gas phase phenylalanine (Phe) molecule at the level of 6-311+G(2df) basis set, and analyzed the characteristics of intermediate and transition state of each elementary reaction in the process of chiral transition of Phe molecular system. Under PBE0/def2-TZVP, the time-dependent density functional theory (TDDFT) was used to obtain the electronic excitation characteristics of transition state in the process of chiral transition of Phe molecular system under gas phase conditions. The results show that according to the criteria of Δr index and the hole-electron index of the electronic excitation characteristics, the obvious excitation characteristicscan be identified effectively, and the judgment results of the excitation characteristics of the transition state molecular system in the elementary reaction are given directly.