title: Jahn-Teller Effect in the B12F12 Radical Anion and Energetic Preference of an Octahedral B6(BF2)6 Cluster Structure over an Icosahedral Structure for the Elusive Neutral B12F12.
abstract: The B12F12(-) radical anion was generated by oxidation of [CoCp2(+)]2B12F12(2-) with AsF5 in SO2. In the crystal structure of [CoCp2(+)]B12F12(-), the anion displays a lowered symmetry (D2h) instead of an Ih-symmetric dianion as a result of Jahn-Teller distortion. Moreover, shortening of the B-F bonds and subtle changes of the B-B bonds are observed. DFT calculations show that, for the unknown neutral B12F12, unprecedented structural isomers [e.g., octahedral B6(BF2)6] are energetically favored instead of an icosahedral structure. The structures and energetics are compared with those of the analogous chlorine compounds.
authors.affiliation: Freie Universität Berlin , Institut für Chemie und Biochemie, Fabeckstrasse 34-36, 14195 Berlin, Germany.
authors.forename: Moritz
authors.initials: M
authors.lastname: Malischewski
authors.affiliation: Department of Chemistry, Colorado State University , Fort Collins, Colorado 80523 United States.
authors.forename: Eric V
authors.initials: EV
authors.lastname: Bukovsky
authors.affiliation: Department of Chemistry, Colorado State University , Fort Collins, Colorado 80523 United States.
authors.forename: Steven H
authors.initials: SH
authors.lastname: Strauss
authors.affiliation: Freie Universität Berlin , Institut für Chemie und Biochemie, Fabeckstrasse 34-36, 14195 Berlin, Germany.
authors.forename: Konrad
authors.initials: K
authors.lastname: Seppelt