Theoretical, spectroscopic and antioxidant activity studies on (E)-2-[(2-fluorophenylimino)methyl]-4-hydroxyphenol and (E)-2-[(3-fluorophenylimino)methyl]-4-hydroxyphenol compounds

• Published in: Journal of molecular structure 2017-04, Vol.1133, p.37-48
• Main Authors: Alaşalvar, Can, Güder, Aytaç, Gökçe, Halil, Albayrak Kaştaş, Çiğdem, Çatak Çelik, Raziye
• Format: Article
• Language: English
• Subjects: Antioxidant properties; Crystal structure; DFT method; FT-IR; Schiff base
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2016.11.066

We studied synthesis and characterization of the title compounds by using X-ray crystallographic technique, FT-IR spectroscopy, UV–Vis spectroscopy and Density functional method. Optimized geometry, vibrational frequencies and UV–Vis parameters of the title compounds in the ground state have been calculated by using B3LYP with the 6-311G+ (d,p) basis set. HOMO – LUMO energy gap, Non-linear optical properties are performed at B3LYP/6-311G+(d,p) level. For determination of antioxidant properties of the title compounds (CMPD1 and CMPD2) have been investigated by using different methods, i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). In comparison with standard antioxidants (BHA, BHT, and α-tocopherol), CPMD1 and CMPD2 have influential FRAP, HPSA, FRSA and FICA. [Display omitted] •The compounds were synthesed and characterized using experimental and theoretical methods.•Observed and calculated values were compared.•Antioxidant properties of the molecules were determined by using different methods.