Ab initio study of the molecular structure and photoelectron spectra of azatriquinane, triazatricyclodecane and tricyclodecane

V. Galasso, J. Hansen, D. Jones, M. Mascal

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

The equilibrium structures of tricyclo[5.2.1.04,10]decane and its 1-aza and 1,4.7-triaza derivatives were calculated at the HF/ 6-31G* ab initio level of theory and found to be cup-shaped and of C3 symmetry. The He(I) photoelectron spectra of the aza-compounds were measured and interpreted by means of ab initio outer valence Green function calculations, which give an overall consistent agreement with the main features in the spectra, in particular of the n(N) bands.

Original languageEnglish (US)
Pages (from-to)21-26
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume392
Issue number1-3
StatePublished - Mar 31 1997
Externally publishedYes

Keywords

  • Ab initio calculation
  • Ionization energy
  • Structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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