Analysis of why boron avoids sp 2 hybridization and classical structures in the B nH n+2 series

Edison Osorio, Jared K. Olson, William Tiznado, Alexander I. Boldyrev

Resultado de la investigación: Contribución a una revistaArtículo

33 Citas (Scopus)

Resumen

We performed global minimum searches for the B nH n+2 (n=2-5) series and found that classical structures composed of 2c-2e B-H and B-B bonds become progressively less stable along the series. Relative energies increase from 2.9 kcal mol -1 in B 2H 4 to 62.3 kcal mol -1 in B 5H 7. We believe this occurs because boron atoms in the studied molecules are trying to avoid sp 2 hybridization and trigonal structure at the boron atoms, as in that case one 2p-AO is empty, which is highly unfavorable. This affinity of boron to have some electron density on all 2p-AOs and avoiding having one 2p-AO empty is a main reason why classical structures are not the most stable configurations and why multicenter bonding is so important for the studied boron-hydride clusters as well as for pure boron clusters and boron compounds in general. Classical structures composed of 2c-2e B-H and B-B bonds become progressively less stable along the series B nH n+2 (n=2-5). Relative energies increase from 2.9 kcal mol -1 in B 2H 4 to 62.3 kcal mol -1 in B 5H 7. It is believed that this occurs because boron atoms in the studied molecules tend to avoid sp 2 hybridization and trigonal structures at the boron atoms, as in that case one 2p-AO is empty, and thus highly unfavorable (see figure).

Idioma originalInglés
Páginas (desde-hasta)9677-9681
Número de páginas5
PublicaciónChemistry - A European Journal
Volumen18
N.º31
DOI
EstadoPublicada - 27 jul 2012

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