Journal
RESULTS IN CHEMISTRY
Volume 3, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.rechem.2021.100165
Keywords
1,2,4-triazoles; Hyperconjugation; Inductive effects; Electronic effects
Categories
Funding
- National Research Foundation (NRF) of South Africa
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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.
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.
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