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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Detalles Bibliográficos
Autores principales: Brown, Christopher A., McKee, Michael L.
Formato: Texto
Lenguaje:English
Publicado: Springer-Verlag 2006
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2441500/
https://www.ncbi.nlm.nih.gov/pubmed/16261296
http://dx.doi.org/10.1007/s00894-006-0111-5
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author Brown, Christopher A.
McKee, Michael L.
author_facet Brown, Christopher A.
McKee, Michael L.
author_sort Brown, Christopher A.
collection PubMed
description 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. The general trends in free energies of rearrangement between ortho-C(2)B(10)H(12) to meta-C(2)B(10)H(12) and meta-C(2)B(10)H(12) to para-C(2)B(10)H(12) presented here are consistent with experimental reaction temperatures. In addition, the majority of the rearrangements can be viewed in terms of concerted diamond–square–diamond steps and triangular face rotations. [Figure: see text] ELECTRONIC SUPPLEMENTARY MATERIAL: Electronic Supplementary Material found in http://dx.doi.org/10.1007/s00894-006-0111-5
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spelling pubmed-24415002008-06-27 Rearrangements in icosahedral boranes and carboranes revisited Brown, Christopher A. McKee, Michael L. J Mol Model Original Paper 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. The general trends in free energies of rearrangement between ortho-C(2)B(10)H(12) to meta-C(2)B(10)H(12) and meta-C(2)B(10)H(12) to para-C(2)B(10)H(12) presented here are consistent with experimental reaction temperatures. In addition, the majority of the rearrangements can be viewed in terms of concerted diamond–square–diamond steps and triangular face rotations. [Figure: see text] ELECTRONIC SUPPLEMENTARY MATERIAL: Electronic Supplementary Material found in http://dx.doi.org/10.1007/s00894-006-0111-5 Springer-Verlag 2006-06-30 2006-07 /pmc/articles/PMC2441500/ /pubmed/16261296 http://dx.doi.org/10.1007/s00894-006-0111-5 Text en © Springer-Verlag 2006
spellingShingle Original Paper
Brown, Christopher A.
McKee, Michael L.
Rearrangements in icosahedral boranes and carboranes revisited
title Rearrangements in icosahedral boranes and carboranes revisited
title_full Rearrangements in icosahedral boranes and carboranes revisited
title_fullStr Rearrangements in icosahedral boranes and carboranes revisited
title_full_unstemmed Rearrangements in icosahedral boranes and carboranes revisited
title_short Rearrangements in icosahedral boranes and carboranes revisited
title_sort rearrangements in icosahedral boranes and carboranes revisited
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2441500/
https://www.ncbi.nlm.nih.gov/pubmed/16261296
http://dx.doi.org/10.1007/s00894-006-0111-5
work_keys_str_mv AT brownchristophera rearrangementsinicosahedralboranesandcarboranesrevisited
AT mckeemichaell rearrangementsinicosahedralboranesandcarboranesrevisited

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