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Boron avoids cycloalkane-like structures in the LinBnH2n series.
- Source :
- New Journal of Chemistry; Mar2016, Vol. 40 Issue 3, p2007-2013, 7p
- Publication Year :
- 2016
-
Abstract
- The stability of the Li<subscript>n</subscript>B<subscript>n</subscript>H<subscript>2n</subscript> (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 (C<subscript>n</subscript>H<subscript>2n</subscript>), where cyclopentane (C<subscript>5</subscript>H<subscript>10</subscript>) and cyclohexane (C<subscript>6</subscript>H<subscript>12</subscript>) 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 Li<subscript>3</subscript>B<subscript>3</subscript>H<subscript>3</subscript><superscript>+</superscript> system, which has been designed as the smallest aromatic carbocation (C<subscript>3</subscript>H<subscript>3</subscript><superscript>+</superscript>) analogue. The global minimum structure of Li<subscript>3</subscript>B<subscript>3</subscript>H<subscript>3</subscript><superscript>+</superscript> contains a triangular B<subscript>3</subscript>H<subscript>3</subscript><superscript>2−</superscript> 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 11440546
- Volume :
- 40
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- New Journal of Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 113590095
- Full Text :
- https://doi.org/10.1039/c5nj02051d