u(I)催化1,5-烯炔不对称环丙烷化及环异构化反应的密度泛函研究---Ⅰ.催化剂与烯炔形成的配合物的结构与性质
ensity Function Studies on Asymmetric Cycloisomerization and to Form cyclopropanes Reaction of 3-Hydroxylated 1,5-Enynes Catalyzed by Au(I) complexes. Part 1: The Structure and Electron Properties of the Coordination Complexes
用密度泛函方法(DFT)研究了Au(I)催化剂与3-羟基-1,5-烯炔的配位方式，以及所形成的配合物的结构与性质。在B3LYP/6-31G*(Au分别采用Lanl2dz和MHF赝势基组)水平上优化了所有稳定点的几何结构，在以CH2Cl2为溶剂条件下用极化连续介质溶剂化模型进行了单点能计算。结果表明配合物的形成是放热的，共有7种配位方式，Au (I)催化剂平行于烯炔平面并与炔基形成的η1型配合物是主要的。
he coordination mode of 3-Hydroxylated 1,5-enynes with the Au(I) catalyst was studi- ed using density functional theory (DFT), so did the structure and electron properties of the coor- dination complexes. All structures have been optimized completely at the B3LYP/6-31G* (MHFand Lanl2dz base set to Au) level. The single-points were calculated using PCM at the presence of dichloromethane. As shown, the formation of coordination complexes is exothermic. There were seven kinds of coordination mode; it was dominate that Au (I) catalyst was paralleled to the plane of enynes, and coordinated with alkyne bond resulted in η1-enynes complex.
王勇、李明、张宝辉、富丹
化学
密度泛函配位方式NBO溶剂效应
FTcoordinate stylenatural bond orbital (NBO)effect of solvent
王勇,李明,张宝辉,富丹.u(I)催化1,5-烯炔不对称环丙烷化及环异构化反应的密度泛函研究---Ⅰ.催化剂与烯炔形成的配合物的结构与性质[EB/OL].(2008-09-23)[2025-07-18].http://www.paper.edu.cn/releasepaper/content/200809-633.点此复制
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