Abstract
Geometry and energy of the transition states using Synchronous Guided Quasi-Newton (STQN) method of the transformation of pyridine-2-(1H)-one to pyridine-2-ol, pyridine-2-(1H)-thione to pyridine-2-thiol and 1,2-dihydro-2-iminopyridine to 2-aminopyridine were investigated using ab-initio MO method at the level of 6-31G** + MP2. The mechanism of transformation between reactants and products can be followed using 1,3-segmatropic rearrangement and conjugated dual hydrogen bonding (CDHB) complex formation.