Summary
The theoretical completely-optimized molecular geometries of selected boron chelates calculated by means of the semi-empirical Warshel-Karplus method, are presented for the electronic states S0, S1 and T1. On this basis the vibronic spectral behaviour in absorption, fluorescence and phosphorescence has been determined by computing the Franck-Condon weighted density functions within the framework of the Condon approximation. The theoretical results obtained are compared with the experimental S1 ← S0 absorption, S1 → S0 fluorescence and T1 → S0 phosphorescence, and interpreted with respect to the active vibrational modes. The calculated geometry changes are found to be largely attributed to those modes responsible for the fine structure of the corresponding spectroscopic transitions.
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Gustav, K., Storch, M. & Schreiber, H. Molekülgeometrie und angeregte Elektronenzustände, XXII: Quantenchemische Untersuchungen zur Molekülgeometrie und zum vibronischen Spektralverhalten von ausgewählten Borchelaten. Monatsh Chem 120, 473–489 (1989). https://doi.org/10.1007/BF00810834
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DOI: https://doi.org/10.1007/BF00810834