Abstract
The electronic structure of the phenoxasiline (POS) molecule in the ground and electronically excited states has been calculated in the framework of the CNDO/S-CI method in sp and spd basis sets. The orbital nature of the S1 and T1 states and some luminescence-spectroscopic properties of POS have been determined theoretically and experimentally, and the influence of the l electrons of the oxygen atom and the d AO's of the silicon atom, as well as the geometry of the molecule, on them has been analyzed.
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Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol. 22, No. 5, pp. 626–632, September–October, 1986.
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Godik, V.A., Lopukhova, G.V., Rodionov, A.N. et al. Intramolecular interactions, orbital nature of electronic states, and lulinescence-spectroscopic properties of the phenoxasiline molecule. Theor Exp Chem 22, 599–605 (1987). https://doi.org/10.1007/BF00522547
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DOI: https://doi.org/10.1007/BF00522547