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.

Publication Title

Journal of Chemical Physics