A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications

Paul Pozo-Guerron, Luis E. Seijas, Jose Luis Burgos, Luis Rincon, F. Javier Torres, Jose R. Mora, Cesar Zambrano, Rafael Almeida

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

3 Citas (Scopus)

Resumen

The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications was investigated using the Atoms in Molecules (AIM's analysis) and the electron localization function (ELF) analysis. The following conclusions were reached from the AIM analysis: (i) six bond critical points linked to the apical carbon atom were found; (ii) at the equilibrium geometry, no cage critical point was observed; and (iii) Bader's charges are consistent with a cyclopentadiene cation linked to a [C-R]+ fragment. The topological analysis of the ELF shows a near ring basin between the apical carbon and the pentadiene ring.

Idioma originalInglés estadounidense
Número de artículo137912
PublicaciónChemical Physics Letters
Volumen758
DOI
EstadoPublicada - nov. 2020
Publicado de forma externa

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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