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

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Abstract

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.

Original languageEnglish (US)
Article number137912
JournalChemical Physics Letters
Volume758
DOIs
StatePublished - Nov 2020
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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