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

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

41 Citas (Scopus)


Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)nq aromatic hydrocarbons with aluminum atoms in bridging positions? Although D4h C4Al 42- 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
EstadoPublicada - 10 ene. 2011

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Química orgánica


Profundice en los temas de investigación de 'Starlike aluminum-carbon aromatic species'. En conjunto forman una huella única.

Citar esto