title: Electronic structure of alkoxychromium(0) carbene complexes: a joint TD-DFT/experimental study.
abstract: The joint computational (TD-DFT) experimental study of the UV-vis spectroscopy of alkoxychromium(0) carbene complexes accurately assigns the vertical transitions responsible for the observed spectra of these compounds. Both the LF and the MLCT band have a remarkably pi-pi* character, which has been demonstrated by the strong dependence of the absorptions with the donor/acceptor nature of the substituent in p-substituted styrylchromium(0) carbene complexes. The effect of the substituent is also related with the equilibrium geometry of the complexes and the occupations of the p atomic orbital of the carbene carbon atom. Additionally, the ferrocenyl moiety behaves in chromium(0) (Fischer) carbene complexes as a pi-donor group.
authors.affiliation: Departamento de Química Orgánica, Facultad de Química, Universidad Complutense, Madrid, Spain.
authors.forename: Marta L
authors.initials: ML
authors.lastname: Lage
authors.forename: Israel
authors.initials: I
authors.lastname: Fernández
authors.forename: María J
authors.initials: MJ
authors.lastname: Mancheño
authors.forename: Miguel A
authors.initials: MA
authors.lastname: Sierra