Molecular orbital calculation of Mössbauer parameters for photofragments of Fe(CO)5

Abstract

Molecular orbital calculations were performed to obtain electron density and electric field gradient at the iron nucleus of iron carbonyls Fe(CO)n (n=2–5) so as to estimate the Mossbauer parameters, of these species. The calculated values were compared with the experimental values obtained in low temperature nitrogen matrices; structures of these species were optimized to fit the observed values.