Theoretical study of the molecular structure and spectroscopic properties of 1,7;3,5-dimethylene-cis-1,3,5,7-tetraazadecalin

V. Galasso*, O. Reany, B. Ganguly, S. Abramson, B. Fuchs, D. Jones

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The equilibrium structure of 1,7;3,5-dimethylene-cis-1,3,5,7- tetraazadecalin was fully optimized at the MP2/6-31+G(d) ab initio level of theory. The NMR 13C and 15N chemical shifts were analyzed by means of ab initio CSGT (continuous set of gauge transformations) calculations performed with the HF-B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectrum was measured and interpreted by means of ab initio OVGF (outer valence Green function) calculations, which give an overall consistent reproduction of the energies and splittings of the uppermost bands. This heterocyclic molecule was found to be characterized by two moderately interacting groups of two nitrogen lone pairs each, outwardly directed in the small cage of C2 symmetry.

Original languageEnglish
Pages (from-to)187-191
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
StatePublished - 19 Nov 1999


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


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