Force constant calculations for octahedral complexes of the type M(CO)(5)L, based on the CO-factored force field

Abstract

Using the maximum value of the sum of the interaction constants, the CO-factored force field of octahedral M(CO)(5)L molecules was solved to give the relations which allow direct calculation of force constants from C-O stretching frequencies of the all-(CO)-C-12-O-16 molecule. The force constants calculated by these relations were used to predict C-O stretching frequencies of isotopically enriched species of some complexes of the type M(CO)(5)L. The results obtained showed that there exists a very good agreement between observed and calculated frequencies. This led us to conclude that the solution presented for the force field of M(CO)(5)L molecules is a valid solution. (C) 2001 Elsevier Science B.V. All rights reserved.