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Experimental, DFT Calculation, Biological Activity, Anion Sensing Application Studies and Crystal Structure of (E)-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol

Crystallographic and spectroscopic studies of ( E )-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol have been performed. Optimized molecular structure, conformational analysis, theoretical vibrational band assignments, nonlinear optical effects, UV–Vis, properties have also been investigated by using...

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Published in:Journal of chemical crystallography 2018-06, Vol.48 (1-2), p.32-46
Main Authors: Ünver, Hüseyin, Boyacioglu, Bahadir, Zeyrek, Celal Tuğrul, Yolal, Devrim, Yıldız, Mustafa, Yıldırım, Nuray, Demir, Neslihan, Kiraz, Aşkın, Elmali, Ayhan
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Language:English
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Summary:Crystallographic and spectroscopic studies of ( E )-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol have been performed. Optimized molecular structure, conformational analysis, theoretical vibrational band assignments, nonlinear optical effects, UV–Vis, properties have also been investigated by using density functional theory with the functional B3LYP using the 6-311++G(d,p) basis set. The antimicrobial activities of the compound were investigated for its minimum inhibitory concentration. The colorimetric response of the Schiff base receptors was investigated before and after the addition of an equivalent amount of each anion to evaluate anion recognition properties. Graphical Abstract A new Schiff base was prepared and characterized. Experimental and theoretical studies on a new Schiff base have been reported. The tautomeric stability of the compound was investigated by experimental and theoretical (DFT). The nonlinear optical (NLO) effects of the compound was predicted using DFT. The antimicrobial activity and anion-sensor properties of the compound were examined.
ISSN:1074-1542
1572-8854
DOI:10.1007/s10870-018-0710-x