abstract60
Inorg. Chem., 43 (17), 5387 -5392, 2004. 10.1021/ic0494509 S0020-1669(04)09450-9
Web Release Date: July 20, 2004
Copyright © 2004 American Chemical Society
Gas-Phase Electron Diffraction Studies on Two 11-Vertex Dicarbaboranes, closo-2,3-C2B9H11 and nido-2,9-C2B9H13
Iain D. Mackie, Heather E. Robertson, David W. H. Rankin,* Mark A. Fox, and John M. Malget
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, U.K., and Chemistry Department, Durham University Science Laboratories, South Road, Durham DH1 3LE, U.K.
Received April 29, 2004
Abstract:
The molecular structures of two carbaboranes, closo-2,3-C2B9H11 and nido-2,9-C2B9H13, were determined experimentally for the first time using gas-phase electron diffraction (GED). For closo-2,3-C2B9H11, a model with C2v symmetry was refined to give C-B bond distances ranging 158.3-167.0 pm and B-B distances ranging 177.4-200.0 pm. The structure of nido-2,9-C2B9H13 was refined using a model with Cs symmetry to give C-B bond lengths ranging 160.3-171.9 pm and B-B lengths ranging 173.0-196.1 pm. Ab initio computations (up to MP2/6-311+G*) were also carried out on these and the related nido-7,8-C2B9H13, which was not sufficiently stable to allow determination of its molecular structure by GED.