title: Bonding preferences of C2X4-bridged bimetallic transition metal complexes of Ti, Cu, and Ag.
abstract: The bonding preference of transition metal species of general formula [(PH3)2M]2(mu-C2X4), where M = Cu or Ag and X = O, S, Se, or Te, and (Cp2Ti)2(mu-C2X4), where X = S or Se, are explored using density functional theory. The relative energies of metal binding to the bridging ligand in a dithiolene-like vs dithiocarbamate-like manner are evaluated. In all cases, the most stable structure corresponds to dithiolene-like (or side-side) bonding, consistent with the vast majority of these compounds which have been experimentally characterized. However, for M = Ag and X = S, Se, or Te, the two isomers are nearly degenerate.
authors.affiliation: Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76051-0065, USA.
authors.forename: L W
authors.initials: LW
authors.lastname: Mire
authors.forename: D S
authors.initials: DS
authors.lastname: Marynick