摘要
本工作基于密度泛函理论的B3LYP方法,采用6-31+g(d,p)基组,借助Gaussian03程序.首先,对R型手性α-丙氨酸分子羧基上的氢转移过程进行了过渡态的探索,计算了反应能垒.而后对过渡态沿着虚频振动模式的两个方向的结构进行了优化,得到了过渡态的反应物与产物.最后对得到的过渡态进行了IRC路径探测,验证了过渡态的可靠性.
We used the B3LYP method based on density functional theory with the 6-31 ＋ g （d,p） basis set and Gaussian03 in this paper. We first studied the transition state of Hydrogen transfer of R-type chiral Alpha Alanine molecule hydroxy and caculated the reaction energy barrier. Then we optimized the structure of transition state on the two directions on the imaginary vibration mode,got the reactant and the outcome. At last we made a IRC path detection on the transition state we got, proved the reliability of the transition state.
出处
《吉林师范大学学报（自然科学版）》
2014年第1期88-90,共3页
Journal of Jilin Normal University:Natural Science Edition
基金
吉林省科技发展计划资助项目自然科学基金(20130101131JC)
国家自然科学基金项目(11004076)
白城师范学院科技计划重点项目(2013第A2号)
