Theoretical study on the orbital interaction in Diels-Alder reaction - Details

author：

Chen, H.-Z. (Chen, H.-Z..) ^[1] | Wang, W.-F. (Wang, W.-F..) ^[2] | Li, J.-Q. (Li, J.-Q..) ^[3]

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Abstract：

The　course　by　which　valent　orbitals　of　reactants　evolve　into　valent　orbitals　of　product　in　a　Diels-Alder　reaction　has　been　discussed　by　using　a　three-orbital　interaction　method,　and　the　evolutive　result　is　in　agreement　with　the　principle　of　conservation　of　orbital　symmetry.　The　rationality　of　the　evolutive　course　has　been　approved　by　a　quantum　chemistry　calculation,　which　indicates　that　the　principle　of　conservation　of　orbital　symmetry　is　more　logical　than　frontier　molecular　orbital　theory　in　interpreting　a　D-A　reaction.

Keyword：

Diels-Alder reaction; Frontier molecular orbital theory; Mechanism; Orbital interaction; Principle of conservation of orbital symmetry

Community：

[ 1 ] [Chen, H.-Z.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 2 ] [Wang, W.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 3 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

Reprint 's Address：

[Wang, W.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

Email：

wangwf@fzu.edu.cn

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Source ：

Acta Chimica Sinica

ISSN： 0567-7351

Year： 2007

Issue： 22

Volume： 65

Page： 2577-2582

0 . 8 4 4

JCR@2007

1 . 7 0 0

JCR@2023

JCR Journal Grade：3

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 2

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