Alaşalvar, CanSoylu, Mustafa SerkanGüder, AytaçAlbayrak, ÇiğdemApaydın, GökhanDilek Özçelik, Nefise13.07.20192019-07-2913.07.20192019-07-2920141386-1425https://doi.org/10.1016/j.saa.2014.01.104https://hdl.handle.net/20.500.12451/6112In 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).eninfo:eu-repo/semantics/closedAccessSchiff BaseCrystal StructureDFT and HF MethodsOptimized GeometryRadical Scavenging ActivitiesArticle12531932710.1016/j.saa.2014.01.10424566110Q1WOS:000334898700041N/A