title: The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: a density functional study.
abstract: The 1,4-diphosphabuta-1,3-diene (DPB) ligand as a tool for stabilizing anionic group 13 (B, Al, Ga) and neutral group 14 (C, Si, Ge) cyclic Arduengo-type carbenes is studied by quantum chemical calculations at density functional level. Accordingly, for the former group this ligand is better suited than the corresponding 1,4-diazabuta-1,3-diene (DAB) ligand. It results in larger electron affinities for the corresponding doublet states. For the latter group the DPB ligand yields essentially smaller singlet-triplet separations than the DAB ligand. An exception is the anionic boron compound with relative low singlet stability for both the DAB and DPB ligands.
authors.affiliation: Fakultät für Chemie, Universität Bielefeld, Postfach 10 01 31, 33501 Bielefeld, Germany. wolfgang.schoeller@uni-bielefeld.de
authors.forename: Wolfgang W
authors.initials: WW
authors.lastname: Schoeller
authors.forename: Dirk
authors.initials: D
authors.lastname: Eisner