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Investigation of the regio- and stereoselectivity of Diels-Alder reactions by newly developed ABEEM sigma pi model on the basis of local HSAB principle and maximum hardness principle
Cong, Y; Yang, ZZ; Wang, CS; Liu, XC; Bao, XH
刊名CHEMICAL PHYSICS LETTERS
2002-05-03
357期:1-2页:59-64
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]ELECTRONEGATIVITY EQUALIZATION METHOD ; AB-INITIO SCF ; ATOMIC CHARGES ; SOFT ACIDS ; MOLECULES ; BASES ; EQUILIBRATION ; SIMULATIONS
英文摘要On the basis of density functional theory, a scheme for efficient calculating Fukui function, local softness, and hardness within atom-bond electronegativity equalization method plus an model is delivered, By the local softness obtained through this model, we investigated the regioselectivity of Diets-Alder reaction in light of local HSAB principle, and the result is in accordance with experimental and theoretical results. Moreover, we demonstrate for the first time that the maximum hardness principle is obeyed in the stereospecific Diets-Alder reactions, i.e., compared with exo isomer, the more stable endo isomer usually has larger hardness value, consequently, composes the main product. (C) 2002 Elsevier Science B.V. All rights reserved.
语种英语
WOS记录号WOS:000175958500010
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被引频次:36[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139136
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
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Cong, Y,Yang, ZZ,Wang, CS,et al. Investigation of the regio- and stereoselectivity of Diels-Alder reactions by newly developed ABEEM sigma pi model on the basis of local HSAB principle and maximum hardness principle[J]. CHEMICAL PHYSICS LETTERS,2002,357(1-2):59-64.
APA Cong, Y,Yang, ZZ,Wang, CS,Liu, XC,&Bao, XH.(2002).Investigation of the regio- and stereoselectivity of Diels-Alder reactions by newly developed ABEEM sigma pi model on the basis of local HSAB principle and maximum hardness principle.CHEMICAL PHYSICS LETTERS,357(1-2),59-64.
MLA Cong, Y,et al."Investigation of the regio- and stereoselectivity of Diels-Alder reactions by newly developed ABEEM sigma pi model on the basis of local HSAB principle and maximum hardness principle".CHEMICAL PHYSICS LETTERS 357.1-2(2002):59-64.
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