Intramolecular interactions,orbital nature of electronic states,and lulinescence-spectroscopic properties of the phenoxasiline molecule

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.Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol. 22, No. 5, pp. 626–632, September–October, 1986.