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Lookup NU author(s): Professor William Clegg
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Single-crystal conventional-tube and synchrotron X-ray diffraction studies of the anions in [NMe4]-[arachno-B9H12-4,8-Br-2] 1 and K[arachno-B9H14] 2, and also of the series of adducts [arachno-B9H13-4-L], where L is P(CCH)(3) (3), NHEt2 (4), NC5H5 (5), or NH2CH2Ph (6), are reported. Structural studies of 1-6, determined at low temperatures, located all atoms, including bridging and endo-terminal hydrogen atoms. The basic boron-hydride clusters of these, and of all the other known species with the arachno nine-vertex i-nonanborane geometry reported in the literature, are isostructural and feature three bridging and two endo-terminal hydrogen atoms on the open face. This arrangement is different from that previously reported for Cs[arachno-B9H14] 7 and for [arachno-B9H13-4-(NCMe)] 9. However, a new X-ray diffraction data set and refinement experimentally confirm the {3 x mu-H, 2 x endo} arrangement for 9 also. The experimental results for 1-6 support recently reported calculations for [B9H14](-), which predict both the structures and the B-11 NMR chemical shifts. These conclusions are also supported by calculations for 3, 4, and 9 and also for the [arachno-B9H13-4-(NCS)](-) anion in [NMe4][B9H13(NCS)] 8.
Author(s): Bould J, Greatrex R, Kennedy JD, Ormsby DL, Londesborough MGS, Callaghan KLF, Thornton-Pett M, Spalding TR, Teat SJ, Clegg W, Fang H, Rath NP, Barton L
Publication type: Review
Publication status: Published
Journal: Journal of American Chemical Society
Year: 2002
Volume: 124
Issue: 25
Pages: 7429-7439
ISSN (print): 0002-7863
ISSN (electronic): 1520-5126
URL: http://dx.doi.org/10.1021/ja025700d
DOI: 10.1021/ja025700d
