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- W2019165728 abstract "An extensive investigation of boranes, carboranes, and heteroboranes falling into the nido-8-vertex electron-count class has been carried out using ab initio methods. The results of this study indicate a nido six-membered open face geometry, ni-8〈VI〉, is usually the preferred configuration over a nido five-membered open face geometry, ni-8〈V〉. In only two systems, B8H93- and OB7H72-, is a ni-8〈V〉 geometry calculated to be of lowest energy. Attempts to test empirical carbon placement rules along with the skeletal bridge and endo-hydrogen location preferences were also evaluated. The results indicate the nido-8-vertex family is not ideally suited for the application of these empirical rules alone. This is probably due to the open face of these clusters not having homogeneous vertexes and/or not being “rigid”. The ab initio/IGLO/NMR method was applied to the disputed B8H10·L and C4B4H8 systems. The known nido-B8H10·NEt3 was found to have a ni-8〈VI〉 geometry with a fluxional bridge hydrogen. The calculations confirmed that the known alkylated derivatives of the nido-C4B4H8 carboranes have ni-8〈VI〉 configurations in solution. In an investigation of B8H12, a previously unreported isomer of C2 symmetry was found which high-level G2MP2 calculations indicate is only 1.6 kcal/mol higher in energy than the lowest energy Cs symmetry isomer. This C2 symmetry isomer is likely the higher energy intermediate in the degenerate interconversion of B8H12 into its mirror image. The transition state for the conversion of the Cs to the C2 symmetry isomer has C1 symmetry with a barrier of 2.1 kcal/mol at the MP2/6-31G* level of ab initio theory." @default.
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- W2019165728 date "1998-04-09" @default.
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- W2019165728 title "Computational Studies of Nido-8-Vertex Boranes, Carboranes, Heteroboranes, and the Lewis Base Adduct nido-B8H10L" @default.
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- W2019165728 doi "https://doi.org/10.1021/ic971536x" @default.
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