Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives

Abstract Three 1,2,4-triazole derivatives have been synthesised from hydrazides and 2-(2-hydroxyphenyl)-4H-1,3-benzoaxin-4-one. With the aid of Conceptual Density Functional Theory (CDFT), Molecular Electrostatic Potential (MEP) and Quantum Theory of Atoms in Molecules (QTAIM) analysis, the effect of incorporating para-substituted moieties on the hydrazides were investigated for both successful and unsuccessful reactions, as well as reactivities for the former. 1H- and 13C NMR, FT-IR and HRMS were used to characterize these compounds.