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Proceedings Paper

Theory of singlet oxygen emission photosensitized by porphyrins
Author(s): Boris Minaev; Gennadij Kobzev
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Paper Abstract

This report presents a theoretical investigation of the excited states and photo-physical properties of collsion complex between molecular oxygen (dioxygen) and free-base porphin. A highly symmetric collision complex of the C2v point group is calculated by multi-configuration self-consistent field method (MCSCF) method with linear and quadratic response wavefunctions. Spin-orbit coupling (SOC) is not strongly affected by complexation. Spin forbidden character of singlet oxygen emission is overcome by relatively strong SOC inside dioxygen, and the main effect of intermolecular interaction is to enhance the Noxon band (b1Σ+ g - a1Δg) in the O2 molecule. MCSCF calculation of the collsion complex explain very high efficiency of triplet-singlet energy transfer and photodynamic therapy sensibilized by porphyrins. We have shown that porphin strongly perturbs many singlet-singlet and singlet-triplet transitions in dioxygen including enhancement of Herzberg bands in ultra violet region. Vibrational activity in infra red absorption is also predicted in agreement with some recent experimental data.

Paper Details

Date Published: 6 October 2006
PDF: 7 pages
Proc. SPIE 6401, Optical Materials in Defence Systems Technology III, 64010K (6 October 2006); doi: 10.1117/12.689617
Show Author Affiliations
Boris Minaev, Norwegian Univ. of Science and Technology (Norway)
Gennadij Kobzev, Orenberg State Univ. (Russia)

Published in SPIE Proceedings Vol. 6401:
Optical Materials in Defence Systems Technology III
James G. Grote; Francois Kajzar; Mikael Lindgren, Editor(s)

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