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author:

Huang, JD (Huang, JD.) [1] (Scholars:黄剑东) | Zhang, YF (Zhang, YF.) [2] (Scholars:章永凡) | Li, JQ (Li, JQ.) [3]

Indexed by:

Scopus SCIE CSCD

Abstract:

Ab initio calculations on some metal phthalocyanines MPc( M=Zn2+, Cu2+, Ni2+, Co2+, Fe2+, 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 ] Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 黄剑东

    [Huang, JD]Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fujian 350002, Peoples R China

Email:

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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

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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