title: 14-Vertex Heteroboranes with 14 Skeletal Electron Pairs: An Experimental and Computational Study.
abstract: Three isomers of [(Cp*Ru)2 C2 B10 H12 ], the first examples of 14-vertex heteroboranes containing 14-skeletal electron pairs, have been synthesized by the direct electrophilic insertion of a {Cp*Ru(+) } fragment into the anion [4-Cp*-4,1,6-RuC2 B10 H12 ](-) . All three compounds have the same unique polyhedral structure having an approximate Cs symmetry and featuring a four-atom trapezoidal face. X-ray diffraction studies could confidently identify only one of the two cage C atoms in each structure. The other C atom position has been established by a combination of i) best fitting of computed and experimental (11) B and (1) H NMR chemical shifts, and ii) consideration of the lowest computed energy for series of isomers studied by DFT calculations. In all three isomers, one cage C atom occupies a degree-4 vertex on the short parallel edge of the trapezium.
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: Alasdair P M
authors.initials: AP
authors.lastname: Robertson
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: Nicholas A
authors.initials: NA
authors.lastname: Beattie
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: Greig
authors.initials: G
authors.lastname: Scott
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: Wing Y
authors.initials: WY
authors.lastname: Man
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: John J
authors.initials: JJ
authors.lastname: Jones
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK. s.a.macgregor@hw.ac.uk.
authors.forename: Stuart A
authors.initials: SA
authors.lastname: Macgregor
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: Georgina M
authors.initials: GM
authors.lastname: Rosair
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK. a.j.welch@hw.ac.uk.
authors.forename: Alan J
authors.identifier: 0000-0003-4236-2475
authors.initials: AJ
authors.lastname: Welch
keywords: cage compounds; carboranes; density functional calculations; ruthenium; structure elucidation