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.
|Number of pages||5|
|Journal||Journal of Molecular Structure: THEOCHEM|
|State||Published - 19 Nov 1999|
Bibliographical noteFunding Information:
Financial support from MURST of Italy by VG and from the Israel Science Foundation by BF is gratefully acknowledged.
- Ab initio calculation
- NMR chemical shifts
- Photoelectron spectrum