Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition
The multireference and restricted open-shell single-reference electronic structure theory, optimum structures and spectroscopic properties of low-lying electronic states of FeNC and FeCN were discussed. On the ground state surface, FeNC and FeCN are nearly isoenergetic. The classical barrier for the FeNC→FeCN isomerization is about 6.5 kcalmol -1. It was found that both FeNC and FeCN have 6δ ground electronic states.
Journal of Chemical Physics
DeYonker, N., Yamaguchi, Y., Allen, W., Pak, C., Schaefer, H., & Peterson, K. (2004). Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition. Journal of Chemical Physics, 120 (10), 4726-4741. https://doi.org/10.1063/1.1636719