Electronic structure and physico-chemical property relationship for thiazole derivatives

Abstract

Electronic structure, effect of the substitution and structure physico-chemical property relationship for thiazole derivatives, has been studied by ab initio and DFT method. In the present work, the calculated values, i.e., net charges, bond lengths, dipole moments, electronaffinities, heats of formation and QSAR properties, are reported and discussed in terms of the reactivity of thiazole derivatives.