Ab initio study on some metal phthalocyanines - Details

author：

Huang, J.-D. (Huang, J.-D..) ^[1] | Zhang, Y.-F. (Zhang, Y.-F..) ^[2] | Li, J.-Q. (Li, J.-Q..) ^[3]

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Abstract：

Ab　initio　calculations　on　some　metal　phthalocyanines　MPc　(M=Zn　2+,　Cu2+,　Ni2+,　Co2+,　Fe　2+,　Mn2+)　have　been　carried　out.　The　total　energies,　spin　multiplicities,　charge　distribution,　bond　orders,　the　front　molecular　orbital　compositions　and　orbital　energies　have　been　obtained.　The　results　about　spin　multiplicities　are　in　agreement　with　the　experimental　value.　The　differences　in　photosensitivity　between　MPcs　can　be　explained　by　the　different　contribution　of　d　orbital　of　central　ions　to　HOMO　or　LUMO.

Keyword：

ab initio; Electronic structure; Metal phthalocyanine; Photosensitivity

Community：

[ 1 ] [Huang, J.-D.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structure Chemistry, Fuzhou 350002, China
[ 2 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structure Chemistry, Fuzhou 350002, China
[ 3 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structure Chemistry, Fuzhou 350002, China

Reprint 's Address：

[Huang, J.-D.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structure Chemistry, Fuzhou 350002, China

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Source ：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2002

Issue： 2

Volume： 21

Page： 214-217

0 . 3 2 4

JCR@2002

5 . 9 0 0

JCR@2023

JCR Journal Grade：4

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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