Hi,
It is
indicated in literature that the transition state of E/Z isomerization of
2-butene is a bi-radical state with 90 degree of twist along the central C-C
bond. However, I could not locate the transition state using DFT based
method implemented in Gaussian. I have tried restricted and unrestricted
singlet state, starting from various geometries, using “scan” key
words, using QST3 method... Will you provide any
suggestion? Thanks, Jun |