Reaction Mechanism

(5+2) cycloaddition between an amide tethered oxidopyrylium alkene

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 m062x/6-31g(d) scrf=(smd,solvent=toluene) em=gd3

HP freq calculation:

freq=hpmodes m062x/6-31g(d) scrf=(smd,solvent=toluene) em=gd3

IRC calculation (lqa keyword):

irc=(calcfc,maxpoints=300,lqa) m062x/6-31g(d) scrf=(smd,solvent=toluene) em=gd3

Dynamics:

milo: method m062x/6-31g(d) scrf=(smd,solvent=toluene) em=gd3, quasiclassical