A DFT investigation of the molecular and electronic structures of 19-electron transition-metal sandwich complexes

Abstract

DFT calculations indicate that the 19-electron transition-metal complexes [M(C₅R₅)(C₆R₆^′)] (R, R′=H, Me) have a metal-centered SOMO, a rather flexible molecular structure and that in their ground state the arene ring does not always adopt a perfect η⁶ coordination mode.