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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
Source PublicationCHEMICAL PHYSICS LETTERS
2002-05-03
Volume357Issue:1-2Pages:59-64
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordELECTRONEGATIVITY EQUALIZATION METHOD ; AB-INITIO SCF ; ATOMIC CHARGES ; SOFT ACIDS ; MOLECULES ; BASES ; EQUILIBRATION ; SIMULATIONS
AbstractOn 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.
Language英语
WOS IDWOS:000175958500010
Citation statistics
Cited Times:36[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139136
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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