Molecular orbital calculation of Mössbauer parameters for Sn(CH3)nH4−n (n=0, 1, 2, 3) and their photoproducts in low temperature matrices

Abstract

Mossbauer parameters of tin compounds, Sn(CH3)2H4−n (n=0, 1, 2, 3, 4), isolated in low temperature matrices were related to electronic properties at the tin nuclei obtained by molecular orbital calculations. Structures of novel species, Sn(CH3)2 and Sn(CH3)H, produced via photodissociation of matrix-isolated Sn(CH3)3H and Sn(CH3)2H2, respectively, were determined on the basis of molecular orbital calculations as compared with Mossbauer parameters. The correlations between Mossbauer quadrupole splitting and calculated electric field gradient using STO-3G or MINI-4 were found to depend on the valence of tin atoms because of poor allowance for basis sets in describing highly polar molecules.