ArticleRSC advances2018
Tautomerism and antioxidant activity of some 4-acylpyrazolone-based Schiff bases: a theoretical study.
Article in RSC advances, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity.Journal of chemical information and modeling · 2022Review
- Synthesis of Novel Biocompatible Thienopyrimidine Chromophores with Aggregation-Induced Emission Sensitive to Molecular Aggregation.ACS omega · 2020Article
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Abstract
4-Acylpyrazolone Schiff bases display antimicrobial, antiprion, antioxidant, and other biological activities. They are also used as ligands and some of their complexes possess photoluminescence and anticancer properties. These Schiff bases may exist in four tautomeric forms that correspond to H at the C (imine-one(I)), N (imine-one(II)), and O (imine-ol) atoms of the pyrazolone ring or at the azomethine N atom (amine-one). While crystal structures show the amine-one form, the identity of the tautomeric form in solution and the structure-antioxidant activity relationship of these compounds are not clear. We perform quantum mechanical investigations on nine 4-acylpyrazolone-based Schiff bases at the B3LYP/6-311++G(d,p) level of theory in the gas phase and in chloroform, dimethyl sulfoxide, and water using the polarizable continuum model (PCM). Results show that the imine-ol, imine-one(I), and imine-one(II) isomers are, in respective, 6.5-8.0, 17-20, and 19-23 kcal mol
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