In this work we present the photophysical and photochemical investigation of the same sensititizers used in phototherapy. On an example water-soluble phthalocyanines of zinc some laws of influence of structure on the spectral characteristics and condition of dye in a solution are investigated. The quantum chemistry method of intermediate neglect of differential overlap with spectroscopic parameterization is used to study the spectroscopic- luminescent and physical characteristics of other sensitizers-psoralen, its isomers and metoxysubstitutes. Efficient intersystem conversion, which cause significant population of triplets, is observed for the examined compounds. Effects of isomerism and metoxysubstitution on the energy level diagram, photoelectron spectrum, and dipole moments are demonstrated.
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