title: Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14.
abstract: The molecular structures of the three heterodecaboranes arachno-6,9-C2B8H14, arachno-6,9-N2B8H12, and arachno-6,9-Se2B8H10 have been determined by ab initio MO theory. In addition, the structure of arachno-6,9-C2B8H14 was experimentally determined using gas-phase electron diffraction (GED). The accuracy of all four of these structures has been confirmed by the good agreement of the (11)B chemical shifts calculated at the GIAO-MP2 level with the experimental values. A comparison of the GIAO-HF and GIAO-MP2 methods shows that for these heteroborane clusters, electron correlation effects on the computed delta((11)B) values are quite substantial and that it is necessary to go beyond the HF level in the NMR computation.
authors.affiliation: Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic, 25068 Rez, Czech Republic.
authors.forename: Drahomír
authors.initials: D
authors.lastname: Hnyk
authors.forename: Michael
authors.initials: M
authors.lastname: Bühl
authors.forename: Josef
authors.initials: J
authors.lastname: Holub
authors.forename: Stuart A
authors.initials: SA
authors.lastname: Hayes
authors.forename: Derek A
authors.initials: DA
authors.lastname: Wann
authors.forename: Iain D
authors.initials: ID
authors.lastname: Mackie
authors.forename: Konstantin B
authors.initials: KB
authors.lastname: Borisenko
authors.forename: Heather E
authors.initials: HE
authors.lastname: Robertson
authors.forename: David W H
authors.initials: DW
authors.lastname: Rankin