Vargas-Baca Ignacio, Findlater Michael, Powell Adam, Vasudevan Kalyan V, Cowley Alan H
McMaster University, Department of Chemistry, 1280 Main Street West, Hamilton, Ontario, Canada L8S 4M1.
Dalton Trans. 2008 Dec 7(45):6421-6. doi: 10.1039/b810575h. Epub 2008 Oct 7.
Previous work on boron di- and tri-cations is reviewed. The structural chemistry of representative examples of these classes of compound has been probed by determination of the single-crystal X-ray structures of [(4-Mepy)4B]Br3 and [py3BH]Br2. The electronic structures of the polycations [(py)3BH]2+, [(py)3BBr]2+, [(4-Mepy)3BH]2+, [(4-Mepy)4B]3+, [(Me3P)3BH]2+ and [(Me3P)4B]3+ have been examined by DFT methods. The atomic charges on these cations were evaluated by Mulliken, natural population analysis (NPA), Hirschfeld and Voronoi deformation density (VDD) methods.
