Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-Methoxyphenol (cas 150-19-6) and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-Methoxyphenol (cas 150-19-6) compounds

Add time:09/28/2019    Source:infona.pl

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 (SC 50 1.52±0.14μg/mL), DMPD + (SC 50 1.22±0.21μg/mL), and ABTS + (SC 50 3.32±0.17μg/mL) scavenging activities compared with standards (BHA, rutin, and trolox).

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