Catalysis Today, Vol.24, No.3, 383-387, 1995
Molecular-Models of Active-Sites of C-1 and C-2 Hydrocarbon Activation
A short review of the quantum chemical approach to the problem of alkane activation is presented. The results of ab initio calculations of oxidative addition of methane molecules to the transition metal (TM) atoms and complexes are discussed, as well as some questions of methane dissociation on TM surfaces. Both homolytic and heterolytic mechanisms of methane activation on oxide systems are considered.
Keywords:ALKANE C-H;HYDROGEN ABSTRACTION;METHANE ACTIVATION;OXIDATIVE ADDITION;IMIDO COMPLEXES;GAS-PHASE;SURFACE;CH4;BONDS;D(0)