Novel 1,2,4-Triazole Derivatives: Structure, DFT Study, X-Ray Analysis, and Antimicrobial Activity


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Abstract

A series of novel 4-(4-methoxyphenethyl)-3,5-disubstime-4H-1,2,4-triazoles (3) are synthesized by reacting one of hydrazonates (1) with 2-(4-methoxyphenyl)ethanamine (2). The structures of compounds 3a–3f are elucidated from IR and NMR spectra. Compounds 3b and 3d are characterized also by X-ray crystallography. DFT computations of the compounds involve Gaussian 09 software package with Gauss Viewvisualization program. In determination of geometric optimization, vibrational frequencies, chemical shift values, DFT/B3LYP method with 6-311++G(d,p) basis set is used. Newly synthesized compounds are screened for antimicrobial activity. Compounds 3c–3f containing the 4-hydroxyphenyl group demonstrate moderate antimicrobial activity.

About the authors

D. Ünlüer

Department of Chemistry

Email: unver.yasemincan@hotmail.com
Turkey, Trabzon, 61080

Y. Ünver

Department of Chemistry

Author for correspondence.
Email: unver.yasemincan@hotmail.com
Turkey, Trabzon, 61080

E. Düğdü

Department of Chemistry

Email: unver.yasemincan@hotmail.com
Turkey, Trabzon, 61080

Y. B. Alpaslan

Giresun University, Faculty of Arts and Sciences, Department of Physics

Email: unver.yasemincan@hotmail.com
Turkey, Giresun, 28100

Y. Köysal

Samsun Vocational School

Email: unver.yasemincan@hotmail.com
Turkey, Samsun, 55100

M. S. Soylu

Giresun University, Faculty of Arts and Sciences, Department of Physics

Email: unver.yasemincan@hotmail.com
Turkey, Giresun, 28100

K. Sancak

Department of Chemistry

Email: unver.yasemincan@hotmail.com
Turkey, Trabzon, 61080

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