Theoretical insights into the structure of the η5-(Cp *)C+ cation

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Abstract

Using both ab initio and density functional theory (DFT) calculations in combination with basis sets of triple- and quadruple-ξ quality we investigate the molecular and electronic structure of the half-sandwich η5-(Cp*)C+ cation. The results indicate that the lowest-energy rotamer is a C5-symmetric ground state singlet while the triplet state is Cs-symmetric and ∼68 kcal/mol higher in energy. A topological analysis of the theoretical electron density based on the quantum theory of atoms in molecules (QTAIM) indicates that the η5-type bonding between the apical carbon atom and Cp * comprises five bond paths each bearing a bond critical point of type (3,-1).

Original languageEnglish
Pages (from-to)106-111
Number of pages6
JournalChemical Physics Letters
Volume568-569
DOIs
Publication statusPublished - 2013 May 1

ASJC Scopus subject areas

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

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