On the electronic structure of cubene C8H6

T. Takada, Michel Dupuis

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Hartree-Fock (HF) and multiconfiguration Hartree-Fock (MCHF) wavefunctions of cubene C8H6 have been calculated which indicate that the ground state 1A1 of the molecule is better described as a diradical than a CC double bonded structure. The 3B2 state is found to lie ≈ 0.94 eV above the ground state and the 1B2 state ≈ 4.4 eV above the ground state. The dissociation energy for β-CH bond cleavage in the cubyl radical C8H7 to form C8H6(1A1) + H is estimated to be 74 kcal/mol compared to 91 kcal/mol for CH bond cleavage in cubane C8H8 to form C8H7 + H. β-CH bonds in the cubyl radical are much stronger than β-CH bonds in acyclic alkyl radicals.

Original languageEnglish
Pages (from-to)193-196
Number of pages4
JournalChemical Physics Letters
Volume93
Issue number2
DOIs
Publication statusPublished - Nov 26 1982

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Ground state
Electronic structure
methylidyne
electronic structure
ground state
cleavage
Wave functions
cubane
Molecules
dissociation
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

On the electronic structure of cubene C8H6 . / Takada, T.; Dupuis, Michel.

In: Chemical Physics Letters, Vol. 93, No. 2, 26.11.1982, p. 193-196.

Research output: Contribution to journalArticle

Takada, T. ; Dupuis, Michel. / On the electronic structure of cubene C8H6 . In: Chemical Physics Letters. 1982 ; Vol. 93, No. 2. pp. 193-196.
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