Starlike aluminum-carbon aromatic species

Yan Bo Wu, Jin Liang Jiang, Hai Gang Lu, Zhi Xiang Wang, Nancy Perez-Peralta, Rafael Islas, Maryel Contreras, Gabriel Merino, Judy I Chia Wu, Paul Von Ragué Schleyer

Resultado de la investigación: Contribución a una revistaArtículo

24 Citas (Scopus)

Resumen

Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)n q aromatic hydrocarbons with aluminum atoms in bridging positions? Although D4h C4Al 4 2- and D2 C6Al6 are not good prospects for experimental realization, a very extensive computational survey of fifty C5Al5 - isomers identified the starlike D5h global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. BOMD (Born-Oppenheimer molecular dynamics) simulations and high-level theoretical computations verified this conclusion. The combination of favorable electronic and geometric structural features (including aromaticity and optimum C-Al-C bridge bonding) stabilizes the C5Al 5 - star preferentially.

Idioma originalInglés
Páginas (desde-hasta)714-719
Número de páginas6
PublicaciónChemistry - A European Journal
Volumen17
N.º2
DOI
EstadoPublicada - 10 ene 2011

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  • Química (todo)

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    Wu, Y. B., Jiang, J. L., Lu, H. G., Wang, Z. X., Perez-Peralta, N., Islas, R., Contreras, M., Merino, G., Wu, J. I. C., & Von Ragué Schleyer, P. (2011). Starlike aluminum-carbon aromatic species. Chemistry - A European Journal, 17(2), 714-719. https://doi.org/10.1002/chem.201001266