Mechanistic aspects of the activation of C–H bond in C2H6 by Th atom: bonding analysis and reaction coefficients

Abstract

Density functional theory (DFT) calculations have been performed to investigate the reactivity of Th atom toward ethane C–H bond activation. To get the mechanism of the C–H bond activation by C2H6, a systematic DFT computational study is implemented. Comprehensive description of the reaction mechanism in the consideration of the possible spin states as well as analysis of the electronic factors offers detail information of C–H bond activation. The results indicate that the final reaction products of C–H breakage are the ThC2H3 and ThC2H2. The nature of the bonding evolution along the reaction pathways was explored using distinct analysis method including electron localization function, atoms in molecules and natural bond orbital. Reaction rate constants were computed between 298 and 1000 K at levels of variational transition state theory for the first time.