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6 October 2006 Theory of singlet oxygen emission photosensitized by porphyrins
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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.
© (2006) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Boris Minaev and Gennadij Kobzev "Theory of singlet oxygen emission photosensitized by porphyrins", Proc. SPIE 6401, Optical Materials in Defence Systems Technology III, 64010K (6 October 2006);

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