Electroabsorption spectra of linear porphyrin arrays - a model study

A model Hamiltonian describing the mixing between the Frenkel and charge-transfer (CT) excitations of a set of molecules is applied for theoretical interpretation of the absorption and electroabsorption (EA) spectra of finite linear arrays of zinc porphyrin monomeric units. The model, which has prev...

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Bibliographic Details
Published in:Molecular physics 2006-07, Vol.104 (13-14), p.2063-2071
Main Authors: Stradomska, A., Petelenz, P.
Format: Article
Language:English
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Summary:A model Hamiltonian describing the mixing between the Frenkel and charge-transfer (CT) excitations of a set of molecules is applied for theoretical interpretation of the absorption and electroabsorption (EA) spectra of finite linear arrays of zinc porphyrin monomeric units. The model, which has previously proved successful for molecular crystals, is empirically parametrized by fitting the experimental spectra of small oligomers, and subsequently applied to longer linear chains. Good semiquantitative agreement with experiment is attained. The qualitative conclusions parallel those obtained in the past for molecular crystals; for zinc porphyrin oligomers they were recently reconstituted by quantum chemical calculations of other authors. †Dedicated to Professor Andrzej J. Sadlej on his 65th anniversary.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268970600655485