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“…The mineralization of paracetamol occurs through ortho, meta and para substituted oxidation pathways, leading to the formation of dihydroxy aromatic rings: catechol, resorcinol and hydroquinone; and trihydroxylated rings: pyrogallol, phloroglucinol and hydroxyhydroquinone [18][19]. These species are in equilibrium with their corresponding para and ortho benzoquinones [20][21].…”
Section: Chemical Pathway Of Paracetamol Degradationmentioning
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“…The mineralization of paracetamol occurs through ortho, meta and para substituted oxidation pathways, leading to the formation of dihydroxy aromatic rings: catechol, resorcinol and hydroquinone; and trihydroxylated rings: pyrogallol, phloroglucinol and hydroxyhydroquinone [18][19]. These species are in equilibrium with their corresponding para and ortho benzoquinones [20][21].…”
Section: Chemical Pathway Of Paracetamol Degradationmentioning
“…Several studies showed that density functional theory is a powerful method for predicting the geometry and other features related to the structure. [224][225][226] Song et al 227 carried out an exhaustive DFT and ab initio hartree-fock studies on the structural parameters and chemical reactivity of all the free radicals generated by benzoquinones and hydroquinone. The highlight of this study is that the free radicals can be easily generated in aqueous solution and are more reactive.…”
Section: Computational Investigations On 14-benzoquinonesmentioning
“…48,49,51 The C1-C2-C3 and C4-C5-C6 bond angles decreased by 2.21 ° to 2.63 °, whereas the remaining four bond angles in the benzoquinone moiety increased by 0.84 ° to 1.75 °. The only exception was 3,4′,6-Cl-2,5-Q, where the C1-C2-C3 and C4-C5-C6 bond angles decreased by 3.15 ° and 3.06 °, respectively, due to the presence of the chlorine and phenyl substituents.…”
Section: Resultsmentioning