密度泛函理论研究Cl_3GeCH_2CH_2COCH_3一氯硒解反应  

Study on the chlorine solution of selenium reaction Cl_3GeCH_2CH_2COCH_3 by DFT

作　　者：刘晓霞[1] 张涛[1] 陈鑫成[1] 王伟立[1] 周建华[1] 马万勇[1] 

机构地区：[1]山东轻工业学院化学与制药工程学院,山东济南250353

出　　处：《山东轻工业学院学报（自然科学版）》2012年第1期40-43,共4页Journal of Shandong Polytechnic University

基　　金：山东省自然科学基金(No.Y2008B33)

摘　　要：首次采用密度泛函DFT(B3LYP)方法,在6-31G(d)和6-311+G(d,p)基组水平上系统研究选取的一种含硒有机锗化合物合成反应的机理。该反应有四个反应通道。在B3LYP/6-31G(d)和B3LYP/6-311+G(d,p)理论水平上对反应物、过渡态、产物进行结构全参数优化。同时也计算了各个稳定点的振动频率和相对能量。通过比较B3LYP/6-311+G(d,p)理论水平对计算该反应体系精确度更高。每个过渡态都在B3LYP/6-311+g(d,p)理论水平上进行内禀反应坐标IRC计算,确认每个过渡态连接着正确的反应物和产物。确定了主要的反应通道和主产物。Abstract： organogermanium-selenide compounds by means of quantum chemical computations for the first time. There are four reaction channels. Geometries of reactants transition states and products have been optimized respectively at the B3LYP/6-31G （d）level and B3LYP/6-311 ＋ G （d, p）level. Vibrational frequencies and relative energies for stationary points have been determined. The B3LYP/6-311 ＋ G （ d, p） level is the most appropriate level for the studied system by comparison. The reaction pathways are identified by IRC calculations. Theoretical analysis clarifies that the process possess four channels, and several TSs have been located in each channel. The primary reaction pathway and its main products have also been found.

关 键 词：有机锗化合物 有机硒化合物 密度泛函理论 反应机理 

分 类 号：O641[理学—物理化学]