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(14)N NQR and ab Initio MO Calculations of Quinolines, Naphthyridines, and Benzodiazines
The (14)N 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.
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Phthalazine – Wikipedia,
Phthalazine | C8H6N309 – PubChem