Abstract
A DFT investigation was performed to characterize the scavenging mechanism of antipyrine and three of its aminopyrine derivatives i.e., Antipyrine (1), 4-Aminoantipyrine (2), 4-(N-Methyl)-aminoantipyrine (3), 4- (N, N-Dimethyl)-aminoantipyrine (4). Possible mechanisms e.g., hydrogen atom transfer, Single Electron Transfer Followed by Proton Transfer, and Sequential Proton Loss Electron Transfer were evaluated. QM-ORSA protocol has been used to analyze scavenging activity. Thermodynamic parameters e.g., bond dissociation energy, adiabatic ionization energy and proton dissociation enthalpy, and proton affinity and electron transfer enthalpies were computed to define the mechanism. HAT was found the most preferable mechanism among others and it shows the trend of reactivity 4 ∼ 3 > 2 > 1. Our results provide the de-methylated product as the major product for the reaction of compound 4 with OH radical which shows good agreement with the experiment. The acquired insights will be helpful for further characterizing the antioxidant activity of other compounds.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
