Investigation of organosilicon radicals : I. Methylphenylsilane anion radicals

CNDO/2 calculations with an spd basis set have been carried out on methyl-phenylsilane anion radicals, and the calculated spin density values compared with the experimental hyperfine coupling constants. The CNDO method overestimates the role of d orbitals and the partial charges on hydrogen atoms attached to silicon atom. The partial charge distribution and the carbonsilicon bond order in the anion radicals and the corresponding neutral molecules are discussed. The equilibrium carbonsilicon bond distance in the trimethylphenylsilane molecule and corresponding anion radical have also been investigated.