Unstable complexes of sandwich compounds with small molecules 2. Quantum chemical investigation of reaction of metallocenes with molecular oxygen

Abstract

1. Using the INDO method in the Figeys-Clack-Oleari parametrization, we have calculated the electronic characteristics of complexes of the form Cp2MO2, where M=V, Cr, Mn, Fe, Co, Ni. 2. For the entire series of metallocenes, the calculation predicts the possibility of forming complexes, whose stabilization energy increases with an increase in atomic number of the metal. 3. Upon coordination of O2 by manganocene, cobaltocene, and nickelocene, we observe a significant decrease in the energy of the singlet-triplet transition of oxygen.