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- W2132276918 abstract "Ab initio and NMR chemical shift (IGLO) calculations on the TZP/MP2/6-31G* level suggest a Cs (1c), or the closely related C1 (1d) structure, rather than the proposed C2v (1a) geometry for hypho-B5H12−. The two equivalent Cs forms interconvert rapidly with a barrier of ca 5 kcal/mol. For hypho-B6H14 (2), at least six isomers examined lie within ca 7 kcal/mol in energy suggesting fluxional behavior, but none of the geometries (including the current proposals in the literature) reproduces the experimental chemical shifts." @default.
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- W2132276918 date "1991-08-01" @default.
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- W2132276918 title "The structures of the hypho-compounds B<sub>5</sub>H 12− and B<sub>6</sub>H<sub>14</sub>: Application of the combined ab initio/IGLO/NMR method" @default.
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- W2132276918 doi "https://doi.org/10.1002/hc.520020413" @default.
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