Vibronisches Spektralverhalten von Molekülen: XIV. Zum Einfluß der vibronischen Kopplung auf die S0-S1-Absorption und Fluoreszenz von ausgewählten 1,3-Diketonato-bor-komplexen im Rahmen der Herzberg-Teller-Näherung

Summary Based upon completely-optimized S₀ and S₁ molecular geometries the vibrational structures of S₀-S₁ absorption and fluorescence transitions of selected 1,3-diketonato boron complexes being differently substituted, are calculated within the Herzberg-Teller approach taking into account vibronic coupling contributions. In dependence on substituted diketone as well as on the co-ligand, the influence of vibronic coupling and the consequences of intensity borrowing on the spectral behaviour in absorption and fluorescence are found to be quite different for the studied boron complexes. Consequently, for some complexes their spectroscopic properties may be interpreted exclusively by means of the Herzberg-Teller approach. An analysis of the relevant vibrational modes is given.