The first step was the activation of one of the C-H bond of the adsorbed CH4 by the Ti atom (3, Fig. ) via 1,2addition mechanism and the activated C-H bond hydrogen binds to the adjacent oxygen atom. The preliminary binding of the methane in this early transition metal (Ti) occurs via sigma complex formation to the dz 2 orbital of Ti atom. The rate determining step for the reaction is the cleavage of C-H bond and transfer of the hydrogen atom arises from the donation of electron den-sity from the metal-ligand dπ orbital to the C-H σ* orbital of the CH4. The transition state 4, Fig. is a four membered transition state involving CH4 carbon, C-H bond hydrogen, Ti atom attached to CH4 and oxygen adjacent to the methane adsorbed Ti atom. This mechanism looks similar to the sigma bond metathesis. The resulting Ti-C bond strength between Ti atom and CH3 drive forward C-H activation of C-H bond. The energy of activation (Eact) for the C-H activation reaction is 148.8 kJ/mol and the total reaction energy for this reaction (∆E) is 25.0 kJ/mol(Fig. ). The low energy barrier indicates a forward reaction to form the product (5), Fig. , where CH3 is bonded to Ti atom and the hydrogen atom to the oxygen adjacent to the CH3 bonded Ti atom. The CH3 carbon attached to Ti atom in transition state have a charge of -1.0042 (C18), exhibiting a carbanion character. The bond lengths of the bonds involved in the C-H activation reaction of the transition state (4) were given in Fig. .