TY - JOUR
T1 - Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives
AU - Coetzee, Louis Charl C.
AU - Muller, Alfred J.
AU - Adeyinka, Adedapo S.
AU - Sonopo, Molahlehi S.
AU - Williams, D. Bradley G.
N1 - Publisher Copyright:
© 2021
PY - 2021/1
Y1 - 2021/1
N2 - 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.
AB - 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.
KW - 1,2,4-triazoles
KW - Electronic effects
KW - Hyperconjugation
KW - Inductive effects
UR - http://www.scopus.com/inward/record.url?scp=85111883947&partnerID=8YFLogxK
U2 - 10.1016/j.rechem.2021.100165
DO - 10.1016/j.rechem.2021.100165
M3 - Article
AN - SCOPUS:85111883947
SN - 2211-7156
VL - 3
JO - Results in Chemistry
JF - Results in Chemistry
M1 - 100165
ER -