Article ID Journal Published Year Pages File Type
1229467 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2015 13 Pages PDF
Abstract

•The title compound is characterized using experimental and theoretical methods.•Observed and calculated values are compered.•Antioxidant properties are determined by using different methods.

We have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino)methyl]phenol by using X-ray crystallographic method, FT-IR and UV–vis spectroscopies and density functional theory (DFT). Optimized geometry and vibrational frequencies of the title compound in the ground state have been computed by using B3LYP with the 6-311G+(d,p) basis set. HOMO–LUMO energy gap, Non-linear optical properties and NBO analysis of the compound are performed at B3LYP/6-311G+(d,p) level. Additionally, as remarkable properties, antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). When compared with standards (BHA, BHT, and α-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA.

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Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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