A THEORETICAL APPROACH TO THE MOLECULAR-STRUCTURE OF VINYLSTANNANE AND SOME STRUCTURAL ISOMERS

A theoretical study of the electronic and molecular structure of vinyl stannane SnH3CH=CH2 and structural isomers CH2=SnHCH3 and SnH2=CHCH3 h as been carried out. Ab initio Hartree-Fock calculations were performe d using an effective core potential to describe the core electrons of tin. Vinylstannane has a propene-like structure with a Sn-C bond simil ar to that of methylstannane. As in propene, the eclipsed rotamer is m ore stable than the bisected one. The molecular structures of CH2=SnHC H3 and SnH2=CHCH3 are planar according to the Delta E(ST) - E(sigma+pi ) model. The structures of allylic-type species SnH2CHCH2 and CH2SnHCH 2 (cations, radicals and anions) have also been considered.