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  • [ X ]
    Öğe
    Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol
    (Pergamon-Elsevier Science Ltd, 2014) Alasalvar, Can; Soylu, Mustafa Serkan; Guder, Aytac; Albayrak, Cigdem; Apaydin, Gokhan; Dilek, Nefise
    In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPH center dot, DMPD center dot +/-, and ABTS(center dot +/-) assays. The obtained results show that the title compound has effective DPPH center dot (SC50 2.61 +/- 0.09 mu g/mL), DMPD center dot +/- (SC50 2.82 +/- 0.14 mu g/mL), and ABTS(center dot +/-) (SC50 4.91 +/- 0.18 mu g/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox). (C) 2014 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    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.
  • [ X ]
    Öğe
    Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds
    (Pergamon-Elsevier Science Ltd, 2014) Alasalvar, Can; Soylu, Mustafa Serkan; Guder, Aytac; Albayrak, Cigdem; Apaydin, Gokhan; Dilek, Nefise
    In this study, (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds have been.synthesized and characterized by using X-ray crystallographic method, FT-IR and Density functional method. The molecular geometry, vibrational frequencies of, the title compounds in the ground state have been calculated by using B3LYP with the 6-31G(d,p) basis set. The tautomeric form of the compounds has been demonstrated by using single crystal X-ray method, FT-IR spectrometer and DFT method. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map and NBO analysis of the compounds are performed at B3LYP/6-31G(d,p) level. It may be remarked that the free radical scavenging activities of the title compounds were assessed using DPPH., DMPD.+, and ABTS(.+) assays. The obtained results show that especially compound 2 has effective DPPH. (SC50 1.52 +/- 0.14 mu g/mL), DMPD.+ (SC50 1.22 +/- 0.21 mu g/mL), and ABTS' (SC50 3.32 +/- 0.17 mu g/mL) scavenging activities compared with standards (BHA, rutin, and trolox). (C) 2014 Elsevier B.V. All rights reserved.