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: Contribución a una revistaArtículo

4 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 B3H32- 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 originalInglés
Páginas (desde-hasta)2007-2013
Número de páginas7
PublicaciónNew Journal of Chemistry
Volumen40
N.º3
DOI
EstadoPublicada - 1 ene 2016

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Química (todo)
  • Química de los materiales

Huella Profundice en los temas de investigación de 'Boron avoids cycloalkane-like structures in the Li<sub>n</sub>B<sub>n</sub>H<sub>2n</sub> series'. En conjunto forman una huella única.

  • 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