The addition of one solvent molecule led to a shift in the reaction preference from E2 to SN2 and affected the dynamic features of proton transfer.
The contribution for E2 drops with increased Ecoll, and changing the leaving group drastically suppresses the indirect events.
We perform quasi-classical trajectory simulations on a recently-developed high-level spin–orbit-corrected full-dimensional analytical ab initio potential energy surface to study the mode-specific dynamics of the HBr + C2H5 multi-channel reaction.
The competition between the H-abstraction and X-abstraction pathways in the HX (X = Br, I) + C2H5 reactions is investigated by quasi-classical trajectory simulations on new high-level full-dimensional spin–orbit-corrected potential energy surfaces.
We report a detailed quasi-classical trajectory mode-specific dynamics study on a recently-developed high-level spin–orbit-corrected full-dimensional analytical ab initio potential energy surface of the HI + C2H5 two-channel reaction.