Boron avoids cycloalkane-like structures in the LinBnH2n series

Alejandro Vásquez-Espinal, Juan J. Torres-Vega, Luis Alvarez-Thon, Patricio Fuentealba, Rafael Islas, William Tiznado

Resultado de la investigación: Article

3 Citas (Scopus)

Resumen

The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low-lying isomers. Apparently, aromaticity is a key-stabilizing factor that needs to be considered for designing stable lithium-boron hydride analogues of cyclic organic compounds. This is verified in the Li3B3H3 + system, which has been designed as the smallest aromatic carbocation (C3H3 +) analogue. The global minimum structure of Li3B3H3 + contains a triangular B3H3 2- moiety, which has structural and chemical bonding features similar to its organic counterpart. Besides, this new cluster is classified as aromatic according to both the 4n + 2 Hückel rule and the analysis of the induced magnetic field. This theoretical evidence leads us to propose this cluster as a viable target for experimental detection in the gas phase.

Idioma originalEnglish
Páginas (desde-hasta)2007-2013
Número de páginas7
PublicaciónNew Journal of Chemistry
Volumen40
N.º3
DOI
EstadoPublished - 2016

Huella dactilar

Cycloparaffins
Boron
Isomers
Boranes
Cyclopentanes
Cyclohexane
Lithium
Organic compounds
Hydrides
Gases
Magnetic fields

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis
  • Materials Chemistry

Citar esto

Vásquez-Espinal, A., Torres-Vega, J. J., Alvarez-Thon, L., Fuentealba, P., Islas, R., & Tiznado, W. (2016). Boron avoids cycloalkane-like structures in the LinBnH2n series. New Journal of Chemistry, 40(3), 2007-2013. https://doi.org/10.1039/c5nj02051d
Vásquez-Espinal, Alejandro ; Torres-Vega, Juan J. ; Alvarez-Thon, Luis ; Fuentealba, Patricio ; Islas, Rafael ; Tiznado, William. / Boron avoids cycloalkane-like structures in the LinBnH2n series. En: New Journal of Chemistry. 2016 ; Vol. 40, N.º 3. pp. 2007-2013.
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title = "Boron avoids cycloalkane-like structures in the LinBnH2n series",
abstract = "The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low-lying isomers. Apparently, aromaticity is a key-stabilizing factor that needs to be considered for designing stable lithium-boron hydride analogues of cyclic organic compounds. This is verified in the Li3B3H3 + system, which has been designed as the smallest aromatic carbocation (C3H3 +) analogue. The global minimum structure of Li3B3H3 + contains a triangular B3H3 2- moiety, which has structural and chemical bonding features similar to its organic counterpart. Besides, this new cluster is classified as aromatic according to both the 4n + 2 H{\"u}ckel rule and the analysis of the induced magnetic field. This theoretical evidence leads us to propose this cluster as a viable target for experimental detection in the gas phase.",
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Vásquez-Espinal, A, Torres-Vega, JJ, Alvarez-Thon, L, Fuentealba, P, Islas, R & Tiznado, W 2016, 'Boron avoids cycloalkane-like structures in the LinBnH2n series', New Journal of Chemistry, vol. 40, n.º 3, pp. 2007-2013. https://doi.org/10.1039/c5nj02051d

Boron avoids cycloalkane-like structures in the LinBnH2n series. / Vásquez-Espinal, Alejandro; Torres-Vega, Juan J.; Alvarez-Thon, Luis; Fuentealba, Patricio; Islas, Rafael; Tiznado, William.

En: New Journal of Chemistry, Vol. 40, N.º 3, 2016, p. 2007-2013.

Resultado de la investigación: Article

TY - JOUR

T1 - Boron avoids cycloalkane-like structures in the LinBnH2n series

AU - Vásquez-Espinal, Alejandro

AU - Torres-Vega, Juan J.

AU - Alvarez-Thon, Luis

AU - Fuentealba, Patricio

AU - Islas, Rafael

AU - Tiznado, William

PY - 2016

Y1 - 2016

N2 - The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low-lying isomers. Apparently, aromaticity is a key-stabilizing factor that needs to be considered for designing stable lithium-boron hydride analogues of cyclic organic compounds. This is verified in the Li3B3H3 + system, which has been designed as the smallest aromatic carbocation (C3H3 +) analogue. The global minimum structure of Li3B3H3 + contains a triangular B3H3 2- moiety, which has structural and chemical bonding features similar to its organic counterpart. Besides, this new cluster is classified as aromatic according to both the 4n + 2 Hückel rule and the analysis of the induced magnetic field. This theoretical evidence leads us to propose this cluster as a viable target for experimental detection in the gas phase.

AB - The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low-lying isomers. Apparently, aromaticity is a key-stabilizing factor that needs to be considered for designing stable lithium-boron hydride analogues of cyclic organic compounds. This is verified in the Li3B3H3 + system, which has been designed as the smallest aromatic carbocation (C3H3 +) analogue. The global minimum structure of Li3B3H3 + contains a triangular B3H3 2- moiety, which has structural and chemical bonding features similar to its organic counterpart. Besides, this new cluster is classified as aromatic according to both the 4n + 2 Hückel rule and the analysis of the induced magnetic field. This theoretical evidence leads us to propose this cluster as a viable target for experimental detection in the gas phase.

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