Mackie Iain D, Robertson Heather E, Rankin David W H, Fox Mark A, Malget John M
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, UK.
Inorg Chem. 2004 Aug 23;43(17):5387-92. doi: 10.1021/ic0494509.
The molecular structures of two carbaboranes, closo-2,3-C(2)B(9)H(11) and nido-2,9-C(2)B(9)H(13), were determined experimentally for the first time using gas-phase electron diffraction (GED). For closo-2,3-C(2)B(9)H(11), a model with C(2)(v)() 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-C(2)B(9)H(13) was refined using a model with C(s)() 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-C(2)B(9)H(13), which was not sufficiently stable to allow determination of its molecular structure by GED.
首次使用气相电子衍射（GED）实验测定了两种碳硼烷，即闭式-2,3-C₂B₉H₁₁和巢式-2,9-C₂B₉H₁₃的分子结构。对于闭式-2,3-C₂B₉H₁₁，一个具有C₂(v) 对称性的模型经过精修后得到的C-B键长范围为158.3 - 167.0皮米，B-B键长范围为177.4 - 200.0皮米。巢式-2,9-C₂B₉H₁₃的结构使用具有C(s) 对称性的模型进行精修，得到的C-B键长范围为160.3 - 171.9皮米，B-B键长范围为173.0 - 196.1皮米。还对这些以及相关的巢式-7,8-C₂B₉H₁₃进行了从头算计算（最高到MP2/6 - 311 + G），巢式-7,8-C₂B₉H₁₃不够稳定，无法通过GED确定其分子结构。
