Boron di- and tri-cations.
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.
Vargas-Baca
Ignacio
I
McMaster University, Department of Chemistry, 1280 Main Street West, Hamilton, Ontario, Canada L8S 4M1. vargas@chemistry.mcmaster.ca
Findlater
Michael
M
Powell
Adam
A
Vasudevan
Kalyan V
KV
Cowley
Alan H
AH