Quantum chemical studies on acidity-basicity behaviors of some bipyridine derivatives

Abstract

The protonation of six isomeric forms of bipyridine has been investigated by means of different quantum chemical methods (i.e. semi-empirical (PM5), DFT (B3LYP/6-31G(d)) and ab initio (HF/6-31G(d)). It is concluded that 2,2'-bipyridine exists as transoid isomer, 2,3'-bipyridine as cisoid isomer and 3,3'-bipyridine coexist in equal amount of cisoid and transoid isomeric forms. © ARKAT USA, Inc.