title: Synthesis and characterization of cyano-substituted carborane-based compounds. Molecular structure of [1-(4-C7H7)-12-(C5H3-3-(CN)-3,4-(CH3)2)-C2B10H10].
abstract: The reaction of cyanogen chloride with [1-(4-C(7)H(7))-12-(C(5)H(3)-3,4-(CH(3))(2))-C(2)B(10)H(10)] (7) was found to yield two new C(5)-substituted carborane cluster-based compounds, [1-(4-C(7)H(7))-12-(C(5)H(2)-3-(CN)-3,4-(CH(3))(2))-C(2)B(10)H(10)] (8) and [1-(4-C(7)H(7))-12-(C(5)H-2,4-(CN)(2)-3,4-(CH(3))(2))-C(2)B(10)H(10)] (9). This cyano-substitution pattern is in contrast to the known substitution for the analogous organic quinarene[5.6.7] system. The observed unique cluster-based products may be understood by a combination of steric and electronic effects. Compounds 8 and 9 were characterized by complete multinuclear NMR, (1)H-(1)H COSY NMR, (1)H-(13)C HMQC NMR, FTIR, UV-Vis, IR, MS data and a single crystal analysis for 8 [X-ray data for 8: C(17)H(25)B(10)N, monoclinic, space group P2(1)/n with cell constants a = 8.6794(17) Å, b = 11.021(2) Å, c = 43.175(9) Å, β = 91.00(3)°, V = 4129.2(14) Å(3), Z = 8, R(1) = 0.0729, wR(2) = 0.1464].
authors.affiliation: Department of Chemistry, Center for Science and Technology, Syracuse University, Syracuse, New York 13244-4100, USA.
authors.forename: Jesse
authors.initials: J
authors.lastname: Taylor
authors.forename: Wilda
authors.initials: W
authors.lastname: Vargas
authors.forename: Ana
authors.initials: A
authors.lastname: Torvisco
authors.forename: Karin
authors.initials: K
authors.lastname: Ruhlandt-Senge
authors.forename: James T
authors.initials: JT
authors.lastname: Spencer