A theoretical study of the reaction products created by irradiation of the carbonyl iron silyl complexes Cp(CO)2FeSiH2Me and Cp(CO)2FeCH2SiH3

The theoretical reaction pathways of the irradiation of Cp(CO)2FeSiH2CH3 and Cp(CO)2FeCH2SiH3 have been studied by means of DFT calculations using the BPW91/6-311G* method. Although the calculated characteristic vibrational modes of the metal ligand unit for the various photoproducts are significantly different in constitution, they are very similar in wavenumbers, which did not simplify their identification. In spite of this, the theoretical results are found to be consistent with recent experimental findings obtained by the matrix isolation technique.