Can the NEB method be used for a non-elementary reaction?
Posted: Thu Oct 21, 2021 3:08 pm
Dear all,
I am wondering whether it is appropriate to use the NEB method for finding transition state(s) in reactions that may not necessarily be elementary, such as beta-elimination of halogen atoms in halogenated hydrocarbons on a solid catalyst. These reactions are sometimes thought of as elementary because no reaction intermediates have been detected, but may actually occur by stepwise cleavage of two neighbouring C-X bonds. If a beta-elimination is run with NEB, is the method capable of correctly identifying whether the reaction is elementary or stepwise?
Thank you very much in advance,
All the best
Miroslav
I am wondering whether it is appropriate to use the NEB method for finding transition state(s) in reactions that may not necessarily be elementary, such as beta-elimination of halogen atoms in halogenated hydrocarbons on a solid catalyst. These reactions are sometimes thought of as elementary because no reaction intermediates have been detected, but may actually occur by stepwise cleavage of two neighbouring C-X bonds. If a beta-elimination is run with NEB, is the method capable of correctly identifying whether the reaction is elementary or stepwise?
Thank you very much in advance,
All the best
Miroslav