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

研究成果: Article査読

3 被引用数 (Scopus)

抄録

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).

本文言語English
ページ(範囲)106-111
ページ数6
ジャーナルChemical Physics Letters
568-569
DOI
出版ステータスPublished - 2013 5 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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