Reaction mechanisms and topological analyses for the C[sbnd]H activation of ethylene by uranium atom using density functional theory

Abstract

The CH activation of ethylene by uranium atom in the gas-phase has been investigated using density functional theory. Of here a detailed exploration for the reaction mechanisms considering triplet and quintet potential energy surfaces has been described, with the emphasis on activation barriers as well as the characteristic of intermediates and transition states. Having demonstrated that the reaction gives rise to both isomerization and hydrogen-elimination pathways, and the mechanisms of hydrogen elimination from ethylene are parallel to those of transition metals in groups 4 and 5. Notably, the process for the second CH bond activation is proposed as a key in determining the outcome of reaction. Additionally, the nature and strength of chemical bonds involved in the CH activation and cleavage processes have been illustrated analytically through topological approaches including electron localization function and the atoms in molecules, especially focused more our attention to the topological properties for CC bond.