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• 作者：Derek A. Wann ; Paul D. Lane ; Heather E. Robertson ; Josef Holub ; Drahom铆r Hnyk
• 刊名：Inorganic Chemistry
• 出版年：2013
• 出版时间：April 15, 2013
• 年：2013
• 卷：52
• 期：8
• 页码：4502-4508
• 全文大小：285K
• 年卷期：v.52,no.8(April 15, 2013)
• ISSN：1520-510X

文摘

Gas-phase structure determinations have been performed for arachno-4,6-(CH₂)₂B₇H₉ and arachno-4,6-S₂B₇H₉ by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental ¹¹B NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental 未(¹¹B) NMR was found to be consistently good for all four species investigated.