Molecular Structures of arachno-Decaborane Derivatives 6,9-X2B8H10 (X = CH2, NH, Se) Including a Gas-Phase Electron-Diffraction Study of 6,9-C

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• 作者：Drahomí ; r Hnyk ; Michael B&uuml ; hl ; Josef Holub ; Stuart A. Hayes ; Derek A. Wann ; Iain D. Mackie ; Konstantin B. Borisenko ; Heather E. Robertson ; and David W. H. Rankin
• 刊名：Inorganic Chemistry
• 出版年：2006
• 出版时间：July 24, 2006
• 年：2006
• 卷：45
• 期：15
• 页码：6014 - 6019
• 全文大小：210K
• 年卷期：v.45,no.15(July 24, 2006)
• ISSN：1520-510X

文摘

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 wasexperimentally determined using gas-phase electron diffraction (GED). The accuracy of all four of these structureshas been confirmed by the good agreement of the ¹¹B chemical shifts calculated at the GIAO-MP2 level with theexperimental values. A comparison of the GIAO-HF and GIAO-MP2 methods shows that for these heteroboraneclusters, electron correlation effects on the computed hars/delta.gif" BORDER=0 >(¹¹B) values are quite substantial and that it is necessaryto go beyond the HF level in the NMR computation.