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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.
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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:
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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