Quantum Chemical Prediction of Redox Potential Apply to Phenolic Derivatives

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AuteurCHABI DOCO, RODRIGUE
AuteurKPOTA HOUNGUE, M T ALICE
AuteurKOUDJINA, SIMPLICE
AuteurKPOTIN, ASSONGBA GASTON
AuteurATOHOUN, YACOLE GUY SYLVAIN
Date d'ajout2026-06-02T16:06:57Z
Date de disponibilite2026-06-02T16:06:57Z
Date de publication2021
ResumeReliable prediction of oxidation-reduction potential in phenolic compounds involves determination of quantum and molecular descriptors. In this work, the redox potential of set of thirty-one (31) molecules was determined using seven different quantum descriptors and one molecular descriptor. The calculations, performed at the SWN/6- 31G, HF/6-31G and AM1 theory level allowed us to establish the Quantitative Structure-Property Relationship (QSPR) analysis of substituted phenols that can predict redox potential with confidence level of over 95%.
Autre identifiantBECDB-16042
URIhttps://dspace.uac.bj/handle/123456789/13505
Languefr
Fait partie deJournal of Chemical and Pharmaceutical Research
SujetRedox potential
SujetTheory level
Sujetphénols
SujetQSPR
TitreQuantum Chemical Prediction of Redox Potential Apply to Phenolic Derivatives
TypeArticle

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