Reaction Mechanism

1,2-hydride shift of 2-methylbutyl cation

Movie of dynamics trajectory

Major trajectory

Movie of IRC

IRC of the reaction

Keywords and level of theory for the calculation:

TS optimization:

opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scf=xqc

HP freq calculation:

freq=hpmodes b3lyp/6-31g(d)

IRC calculation (lqa keyword):

irc=(calcfc,maxpoints=300,lqa) b3lyp/6-31g(d)

Dynamics:

progdyn.conf: method b3lyp/6-31g(d), classical 0