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    DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol
    (Pergamon-Elsevier Science Ltd, 2015) Temel, Ersin; Alasalvar, Can; Gokce, Halil; Guder, Aytac; Albayrak, Cigdem; Alpaslan, Yelda Bingol; Alpaslan, Gokhan
    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 alpha-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA. (C) 2014 Elsevier B.V. All rights reserved.