Theoretical study of the reaction of titanium ion with ethane — Structure, mechanism, and potential energy surface

Abstract

Density functional theory in its B3LYP variant has been used to study the reaction of Ti+ (4F) with ethane in the gas phase. The potential energy surface corresponding to [Ti, C2, H6]+, has been examined in detail at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-311+G(d,p) level of theory. The quality of this theoretical method has been calibrated against the available thermochemical data. Three activation branches, C—H, C—C, and synchronous C—H and C—C bond activations, were proposed along the reaction coordinates, and two new mechanisms, the sequential 1,1-H2 elimination and the concerted elimination of CH4, were found.Key words: Ti+, ethane, reaction mechanism, potential energy surface, density functional theory.