Theoretical study of charge-remote fragmentation along the reaction coordinate of 1,4-hydrogen elimination in the gas-phase: Energy barrier and mechanism

摘要

Graphical abstractDisplay OmittedHighlights?Aromatic-like six-atom transition state structure is energetically favorable.?Energy requirement of this reaction is 4.01?eV.?There is no involvement of the charge site.?Cleavage of CC and CH bond and formation of HH bond occur simultaneously.?Repulsive interaction between formed H2and remaining substituents is predicted.AbstractDensity functional and M?ller-Plesset perturbation approaches were applied to charge-remote fragmentation alon