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

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. H-1- and C-13 NMR, FT-IR and HRMS were used to characterize these compounds.

Automated summary

Three 1,2,4-triazole derivatives were synthesized from hydrazides and 2-(2-hydroxyphenyl)-4H-1,3-benzoaxin-4-one. The effect of incorporating para-substituted moieties on the hydrazides was investigated using Conceptual Density Functional Theory (CDFT), Molecular Electrostatic Potential (MEP), and Quantum Theory of Atoms in Molecules (QTAIM) analysis, with characterization of the compounds carried out using H-1 and C-13 NMR, FT-IR, and HRMS.