Pyridinium-N-(2-pyridyl)aminides and related compounds: a theoretical study

Abstract

Dedicated to our friend Prof. Julio Alvarez-Builla on the occasion of his 65 th anniversary AbstractSeven families of pyridinium-N-(heteroaryl)aminides, both azinyl and azolyl, have been studied. For each family, three structures have been considered, the "classical" and two radicals. The transition states corresponding to the rotation of the pyridinium and the heterocycle were calculated at the B3LYP/6-31G* level.