Carbon rings decorated with group 14 elements: New aromatic clusters containing planar tetracoordinate carbon

Osvaldo Yañez, Alejandro Vásquez-Espinal, Rodrigo Báez-Grez, Walter A. Rabanal-León, Edison Osorio, Lina Ruiz, William Tiznado

Resultado de la investigación: Contribución a una revistaArtículo

5 Citas (Scopus)

Resumen

A simple and chemically intuitive approach is used to design ptC-containing E-C clusters (E = Si-Pb). This approach consists in replacing three or two consecutive protons from an aromatic hydrocarbon by one E 2 4+ or one E 2+ fragment, respectively. In the model, electrons from E are removed from the p z orbitals, emptying them. Si-Pb favors the formation of a 3c-2e (E-C-E) σ-bond, which involves the ptC. Additionally, the π-electronic cloud is delocalized through the E-p z orbitals allowing the E atoms to effectively take part in the electronic delocalization, preserving the 4n + 2 Hückel's rule from the parent hydrocarbon. Two aromatic monocycles and one aromatic bicycle-benzene (C 6 H 6 ), cyclopentadienyl anion (C 5 H 5 - ) and pentalene dianion (C 8 H 6 2- )-have been transformed into C-E systems. After an extensive exploration of their potential energy surfaces, four new global minima with ptC are identified, resulting from the substitution of the protons by Si and Ge cations in C 5 H 5 - and C 8 H 6 2- (E 3 C 5 and E 4 C 8 ). The analysis of both the chemical bonding and the magnetic response to an external magnetic field confirms the aromatic character of these species.

Idioma originalInglés
Páginas (desde-hasta)6781-6785
Número de páginas5
PublicaciónNew Journal of Chemistry
Volumen43
N.º17
DOI
EstadoPublicada - 1 ene 2019

Áreas temáticas de ASJC Scopus

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

Huella Profundice en los temas de investigación de 'Carbon rings decorated with group 14 elements: New aromatic clusters containing planar tetracoordinate carbon'. En conjunto forman una huella única.

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    Yañez, O., Vásquez-Espinal, A., Báez-Grez, R., Rabanal-León, W. A., Osorio, E., Ruiz, L., & Tiznado, W. (2019). Carbon rings decorated with group 14 elements: New aromatic clusters containing planar tetracoordinate carbon. New Journal of Chemistry, 43(17), 6781-6785. https://doi.org/10.1039/c9nj01022j