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Rearrangements in icosahedral boranes and carboranes revisited

The structure, stability, and intermolecular rearrangements between ortho-, meta-, and para-C(2)B(10)H(12) and [Formula: see text] were investigated using the hybrid density functional B3LYP/6-31G(d) for vibrational frequencies, as well as B3LYP/6-311+G(2d,p) for single-point electronic energies. Th...

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Autores principales: Brown, Christopher A., McKee, Michael L.
Formato: Artigo
Lenguaje:Inglês
Publicado: Springer-Verlag 2006
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC2441500/
https://ncbi.nlm.nih.gov/pubmed/16261296
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-006-0111-5
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