title: Concerning the ground state and S1 and T1 photoexcited states of the homoleptic quadruply bonded complexes Mo2(O2CC6H4-p-X)4, where X = C≡C-H or C≡N.
abstract: The preparation of the homoleptic MM quadruply bonded complexes Mo2(O2CC6H4-p-X)4, where X = C≡C-H (I) or C≡N (II), is reported along with the solution characterization data and electronic structure calculations employing density functional theory. The compounds are colored orange (I) and red (II) due to the metal-to-ligand charge transfer involving the HOMO, Mo2δ, and LUMO, which is a ligand-based π* combination. Studies of the S1 state, (1)MLCT, by femtosecond time-resolved infrared spectroscopy indicate that the negative charge is distributed principally over two trans ligands. The T1 states are (3)MoMoδδ* as determined by NIR emission and nanosecond transient absorption.
authors.affiliation: Department of Chemistry and Biochemistry, The Ohio State University , 100 West 18th Avenue, Columbus, Ohio 43202 United States.
authors.forename: Samantha E
authors.initials: SE
authors.lastname: Brown-Xu
authors.forename: Malcolm H
authors.initials: MH
authors.lastname: Chisholm
authors.forename: Christopher B
authors.initials: CB
authors.lastname: Durr
authors.forename: Thomas F
authors.initials: TF
authors.lastname: Spilker