Molecular orbital calculation of Mössbauer parameters for tin compounds in low temperature matrices

Abstract

Mossbauer parameters of tin compounds, Sn(CH3)nCl4−n (n=0, 1, 2, 3, 4), isolated in low temperature matrices are correlated with electronic properties at the tin nuclei obtained by molecular orbital calculations. The Mossbauer isomer shift and quadrupole splitting show good correlation with electron density and electric field gradient estimated by molecular orbital calculations, respectively. Structures of novel species (Sn(CH3)2CH2 and [Sn(CH3)2CH2]2) produced via photodissociation of Sn(CH3)4 in low temperature matrices were estimated by means of molecular orbital calculations as compared with Mossbauer parameters.