Calculations on the relative energies of complexes of silanes with 2π and 4πNO

Abstract

A theoretical study is presented of the relative enthalpies (calculated through heats of atomisation) of complexes of the silanes SiF4, SiF3Me, and SiF2Me2, with ground state 2πNO, and exciplexes with excited state 4πNO. The calculations favour an increasing relative stability of the complexes and exciplexes with silanes in the order SiF4 < F3SiMe < F2SiMe2 with, in each particular case, a geometry favouring the [Formula: see text] over the [Formula: see text] arrangement.