Ab initio study of C4O4m- (m = 0,1,2,3,4): 1. Equilibrium geometry and relative stability - Details

author：

Zhou, L.-X. (Zhou, L.-X..) ^[1] | Huang, Z.-X. (Huang, Z.-X..) ^[2] | Tian, A.-M. (Tian, A.-M..) ^[3] | Zhang, Y.-F. (Zhang, Y.-F..) ^[4] | Li, J.-Q. (Li, J.-Q..) ^[5]

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Abstract：

We　have　used　an　ab　initio　self-consistent　field　(SCF)　molecular　orbital　approach　to　investigate　the　equilibrium　geometry　and　relative　stability　of　the　C4O4m-　(m　=　0,1,2,3,4).　We　find　that　the　series　of　anions　studied　go　through　the　change　from　non-aromatic　structure　to　aromatic　structure　and　then　to　anti-aromatic　structure　again　with　the　relative　stability　order:　C4O4-.　>　C4O42-　>　C4O4　>　C4O43-.　>　C4O44-.

Keyword：

Ab initio; C4O4m- (m = 0,1,2,3,4); Equilibrium geometry; Relative stability

Community：

[ 1 ] [Zhou, L.-X.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China
[ 2 ] [Huang, Z.-X.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China
[ 3 ] [Tian, A.-M.]Department of Chemistry, Sichuan University, Chengdu, 610064, China
[ 4 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China
[ 5 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China

Reprint 's Address：

[Zhou, L.-X.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China

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Source ：

Acta Chimica Sinica

ISSN： 0567-7351

Year： 1999

Issue： 1

Volume： 57

Page： 39-

0 . 3 1 7

JCR@1999

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： 3

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