title: DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol.
abstract: 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.
authors.affiliation: Giresun University, Technical Science Vocational High School, Department of Electric and Energy, 28100 Giresun, Turkey. Electronic address: ersin.temel@giresun.edu.tr.
authors.forename: Ersin
authors.initials: E
authors.lastname: Temel
authors.affiliation: Giresun University, Technical Science Vocational High School, Department of Electric and Energy, 28100 Giresun, Turkey.
authors.forename: Can
authors.initials: C
authors.lastname: Alaşalvar
authors.affiliation: Giresun University, Vocational High School of Health Services, Department of Medical Services and Techniques, 28100 Giresun, Turkey.
authors.forename: Halil
authors.initials: H
authors.lastname: Gökçe
authors.affiliation: Giresun University, Vocational High School of Health Services, Department of Medical Services and Techniques, 28100 Giresun, Turkey.
authors.forename: Aytaç
authors.initials: A
authors.lastname: Güder
authors.affiliation: Sinop University, Faculty of Arts and Sciences, Department of Chemistry, 57000 Sinop, Turkey.
authors.forename: Çiğdem
authors.initials: Ç
authors.lastname: Albayrak
authors.affiliation: Giresun University, Faculty of Medicine, Department of Biophysics, 28100 Giresun, Turkey.
authors.forename: Yelda Bingöl
authors.initials: YB
authors.lastname: Alpaslan
authors.affiliation: Giresun University, Vocational High School of Health Services, Department of Medical Services and Techniques, 28100 Giresun, Turkey.
authors.forename: Gökhan
authors.initials: G
authors.lastname: Alpaslan
authors.affiliation: Aksaray University, Faculty of Arts and Sciences, Department of Physics, 68100 Aksaray, Turkey.
authors.forename: Nefise
authors.initials: N
authors.lastname: Dilek
mesh_terms: D000975:Antioxidants / Q000737:chemistry* / Q000494:pharmacology*; D018360:Crystallography, X-Ray; D005296:Ferrous Compounds / Q000737:chemistry; D005609:Free Radicals / Q000737:chemistry; D006861:Hydrogen Peroxide / Q000737:chemistry; D008745:Methylation; D008958:Models, Molecular; D009574:Nitro Compounds / Q000737:chemistry / Q000494:pharmacology; D010636:Phenols / Q000737:chemistry* / Q000494:pharmacology*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000975:Antioxidants; D005296:Ferrous Compounds; D005609:Free Radicals; D009574:Nitro Compounds; D010636:Phenols; D006861:Hydrogen Peroxide
keywords: Antioxidant activity; Crystal structure; DFT method; FT-IR; Schiff base