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题名: 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
作者: Cong, Y;  Yang, ZZ;  Wang, CS;  Liu, XC;  Bao, XH
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2002-05-03
卷: 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
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.
关键词[WOS]: ELECTRONEGATIVITY EQUALIZATION METHOD ;  AB-INITIO SCF ;  ATOMIC CHARGES ;  SOFT ACIDS ;  MOLECULES ;  BASES ;  EQUILIBRATION ;  SIMULATIONS
语种: 英语
WOS记录号: WOS:000175958500010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139136
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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