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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. February 2010, Volume 9, Number 2, 20-32 |
The Nature of Absorption Electronic Spectrums of Porphyrin-Fullerene Dyads with a Different Type of Bonding
Pavel O. Krasnov, Yuliya M. Milyutina, and Natalya S. Eliseeva
Internet Electron. J. Mol. Des. 2010, 9, 20-32
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Abstract:
Donor-acceptor porphyrin-fullerene dyads are promising materials for the creation of
artificial photosensitive systems. The general requirements for these compounds are light
absorption at the visible field of the spectrum, long excited state lifetimes and the
possibility of forming a system with separated charges. The DFT quantum-chemical
calculations of geometry and the ground and excited electronic states of such structures
with two kinds of bonds (covalently and non-covalently bound porphyrin and fullerene)
are presented in this work. The formation of a system with separated charges is more
probable in the case of covalent bonding than in the case of non-covalent bonding, but the
lifetimes of excited states in the first case are sufficiently lower than in the second case.
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