Quantum-Chemical Calculations of the Excited Electronic States of the Prodan Molecule and Its Complexes in Water

A quantum-chemical calculation of the prodan molecule and its complexes in water for the geometry of the ground and fluorescent states is carried out. To describe the fluorescent state, changes in the electronic state (population) on bonds and atoms during transition of the molecule into an excited state are taken into account. A model of interaction of the prodan molecule with a polar proton-donor solvent (water) is suggested. It is shown that interaction with the ionic forms (H₃O₊ provides an explanation for the sensitivity of prodan to the solvent (displacement of the fluorescence bands). The nature of the electronic excited states of the prodan molecule and its complexes has been investigated. The constants of the rates of radiative and nonradiative processes and the fluorescence quantum yields have been calculated. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 72, No. 3, pp. 330–334, May–June, 2005.