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- W2004392956 abstract "Full geometry optimizations have been carried out for B12 + 3nN12 + 3nHm at the 3-21G ab initio (n = 0, p = 0; n = 0, p = 24; n = 1, p = 0) and AM1 (n = 0, p = 24; n = 1–3, p = 0) levels, and good concordance between the results of the two type of calculations has been found. The high HOMO-LUMO gap for B12N12H24 adds this cage to the list of possible (saturated) 46 heterofullerenes. The short B⋯B distance in the six four-membered rings of the cages with m = 0 and also in B22N22, slightly higher than in boranes,denotes transanular bonding interactions." @default.
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- W2004392956 date "1996-09-01" @default.
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- W2004392956 title "More about boron-nitrogen B12 + 3nN12 + 3n fullerene-like cages. An ab initio and AM1 investigation of some isomers" @default.
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- W2004392956 doi "https://doi.org/10.1016/s0166-1280(96)04555-1" @default.
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