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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
    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.