Abstract
In this work, the mechanism of the formation of a radical from 1,2-dihydro-2-methyl-2-phenyl-3H-indole-3-one-1-oxyl has been studied theoretically by the B3LYP/6-31G(d) method as well as the global descriptors of its reactivity have been calculated. The formation of an inclusion complex (stoichiometry 1:1) between the radical form of 1,2-dihydro-2-methyl-2-phenyl-3H-indole-3-one-1-oxyl and the randomly methylated β-cyclodextrin was also studied by B3LYP-D3/6-31G(d) method. The results obtained show that the formation of the radical is ensured by the HAT mechanism according to the BDE energies obtained in vacuum and in water. Formation of the inclusion complex according to the two models C1 and C2 leads to an increase in solubility and improve antioxidant activity of 1,2-dihydro-2-methyl-2-phenyl-3H-indole-3-one-1-oxyl radical which is agreed well with experimental results. Finally, intermolecular interaction such us H-bonds and van Der Waals interactions are the major contribution of inclusion complex stability.
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.
