2018
DOI: 10.1039/c8ra05987j
|View full text |Cite
|
Sign up to set email alerts
|

Tautomerism and antioxidant activity of some 4-acylpyrazolone-based Schiff bases: a theoretical study

Abstract: Computational investigations reveal that 4-acylpyrazolone Schiff bases adopt the amine-one structure and that ionization potentials provide a measure for their antioxidant activity.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

1
5
0

Year Published

2019
2019
2022
2022

Publication Types

Select...
8

Relationship

2
6

Authors

Journals

citations
Cited by 17 publications
(6 citation statements)
references
References 25 publications
(98 reference statements)
1
5
0
Order By: Relevance
“…34 NMR calculations at this level have been shown to yield results in good agreement with experiment. 34,35 To comprehend the observed trend in δ of the four H atoms, we calculated the atomic charges through natural bond orbital analysis.…”
Section: ■ Results and Discussionsupporting
confidence: 56%
See 1 more Smart Citation
“…34 NMR calculations at this level have been shown to yield results in good agreement with experiment. 34,35 To comprehend the observed trend in δ of the four H atoms, we calculated the atomic charges through natural bond orbital analysis.…”
Section: ■ Results and Discussionsupporting
confidence: 56%
“…The geometry of phyllagallin M2 was optimized starting from different initial conformers, and only the most stable structure is reported. To confirm the assignments of the 1 H NMR chemical shifts to H a –H d , we performed NMR calculations using the gauge invariant atomic orbitals method and use the calculated isotropic magnetic shielding to determine δ . NMR calculations at this level have been shown to yield results in good agreement with experiment. , To comprehend the observed trend in δ of the four H atoms, we calculated the atomic charges through natural bond orbital analysis.…”
Section: Experimental Sectionmentioning
confidence: 99%
“…The latter functional was considered to better account for dispersion forces. 54 The ground-state geometries of compounds 2−6 were optimized in the gas phase, and the global minimum structures are reported. To get insight into their excitation spectra, the geometry of the first excited state of compounds 2 and 3 was also calculated.…”
Section: Methodsmentioning
confidence: 99%
“…Quantum mechanical calculations were achieved with Gaussian 09 using DFT with the 6-31+G­(d,p) basis set and both B3LYP and M062X functionals. The latter functional was considered to better account for dispersion forces . The ground-state geometries of compounds 2 – 6 were optimized in the gas phase, and the global minimum structures are reported.…”
Section: Methodsmentioning
confidence: 99%
“…Finally, completely novel structures are proposed and investigated on the basis of recognized pharmacophores: phenolic units, five-heterocyclic rings, quinoline backbones, and other moieties. Importantly, despite their diversity, chain breakers share similar reactivity patterns and mechanisms, allowing common theoretical approaches to be used to study any of them.…”
Section: Introductionmentioning
confidence: 99%