Nature of Electronically Excited States of Furocoumarins

A comprehensive study of spectral-luminescent and photophysical properties of coumarin sensitizers is performed using the methods of quantum chemistry, electron spectroscopy, and fluorescence. A comparative study of photophysical processes occurring in 8-methoxypsoralen (8-MOP) and 4,9-dimethoxy-7-methylfuro [3,2-g][1] benzofuran-5-1 (khellin) is performed using the quantum-chemical software package based on the semi-empirical method of intermediate neglect of differential overlap with original spectroscopic parameterization. The dependences of the fluorescent properties and reactivity of the compounds on the geometry and composition of the solvation shell of molecules are established. It is shown that incorporation of additional methoxy groups in the structure of molecules has the strongest effect on the spectral-luminescent characteristics of khellin compared with 8-MOP.