¹⁴N NQR and ab initio MO calculations of quinolines, naphthyridines, and benzodiazines

Abstract:

The 14N NQR spectra of quinoline, 2-chloroquinoline, 1,5-naphthyridine and its hydrated form, 1,8-naphthyridine, 1,3-benzodiazine, 2,3-benzodiazine, 1,2-benzodiazine, and 1,4-benzodiazine were obtained at 77 K. Also the N electric field gradient EFG for quinolines, naphthyridines, and benzodiazines was calculated using an ab initio method with a 6-31G* set. The effect of an additional ring and the substitution of a neighboring C by a N atom on the N EFG was interpreted by means of the topology of the charge distribution of the corresponding monocyclic azines used as model compounds. © 1992 American Chemical Society.

Año de publicación:

1992

Keywords:

Fuente:

scopus