Ab initio study of the molecular structure and spectroscopic properties of tetraazatetracyclotridecane and tetrakis(dimethylamino)methane

V. Galasso, D. Jones, Jack E. Richman

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

The equilibrium structures of 1,4,7,10-tetraazatetracyclo[5.5.1.04,13.010,13]tridecane and tetrakis(dimetriylamino)methane were calculated at the HF/6-31G** ab initio level of theory and found to show a spiro-connection of two U- and W-shaped arrangements of the nitrogen lone pairs with D2 and D2d symmetry, respectively. The NMR 1H and 13C chemical shifts have been analyzed with ab initio continuous set of gauge transformations (CSGT) calculations performed with the B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectra were measured and interpreted by means of ab initio outer valence Green function (OVGF) calculations, which give an overall consistent reproduction of the energies and splittings of the n(N) bands.

Original languageEnglish (US)
Pages (from-to)247-253
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume429
Issue number1-3
DOIs
StatePublished - Mar 30 1998

Keywords

  • Ab initio calculation
  • NMR chemical shifts
  • Photoelectron spectra
  • Structure

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