Silyl halide radical anions
Abstract
Ab initio molecular orbital theory using diffuse-augmented basis sets and a second-order Møller–Plesset correction for electron correlation has been used to investigate the SiH3F–˙ and SiH3Cl–˙ radical anions. SiH3F–˙ is calculated not to be bound with respect to loss of an electron, whereas SiH3Cl–˙ is suggested to be bound at its minimum energy geometry, a Cs structure derived from a trigonal bipyramid, but not with respect to optimised SiH3Cl. The thermodynamics and bonding in SiH3Cl–˙ are discussed and the performance of this level of theory for radical anions is assessed.