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Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations.

Abstract：

:A combination of magnetic circular dichroism (MCD), electronic absorption spectroscopy and time-dependent density functional theory (TD-DFT) calculations has been used to investigate the electronic structure of azulene-fused pi-expanded porphyrins based primarily on the spectral properties of absorption bands in the near infrared region. From MCD experiments, it was suggested that in the case of a mono-azulene-fused porphyrin DeltaHOMO approximately equal DeltaLUMO (where DeltaHOMO is the magnitude of the energy gap between the HOMO and HOMO-1 and DeltaLUMO is the magnitude of the energy gap between the LUMO and LUMO+1), while in the case of an oppositely-di-azulene-fused porphyrin, DeltaHOMO

journal_name

J Inorg Biochem

journal_title

Journal of inorganic biochemistry

authors

Nakai K,Kurotobi K,Osuka A,Uchiyama M,Kobayashi N

doi

10.1016/j.jinorgbio.2007.09.012

subject

Has Abstract

pub_date

2008-03-01 00:00:00

pages

466-71

issue

3

eissn

0162-0134

issn

1873-3344

pii

S0162-0134(07)00308-X

journal_volume

102

pub_type

杂志文章

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