Experimental (X-ray, FT-IR, and UV-Vis Spectroscopy) and Theoretical Methods (DFT Study) of N'-(Dipyridin-2-ylmethylene)-4-methylbenzenesulfonohydrazide
- Authors: Aydın E.M.1, Çınarlı M.2, Batı H.3, Çalışkan N.1, Ataol Ç.Y.1
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Affiliations:
- Department of Physics, Faculty of Sciences
- Central Research and Application Laboratory
- Department of Chemistry, Faculty of Science
- Issue: Vol 62, No 7 (2017)
- Pages: 1122-1127
- Section: Structure of Organic Compounds
- URL: https://journals.rcsi.science/1063-7745/article/view/191851
- DOI: https://doi.org/10.1134/S1063774517070045
- ID: 191851
Cite item
Abstract
A new hydrazone derivative was synthesized and characterized by IR, UV-Vis spectroscopy, elemental analysis and single-crystal X-ray diffraction. The compound was established to reveal antibacterial activity. The compound (C18H16N4O2S) crystallizes in monoclinic crystal system with C2/c space group. The molecular structure is stabilized by a C–H···O intermolecular hydrogen bond. Quantum chemical calculations based on DFT/B3LYP/6-31G(d, p) were carried out and the results were compared with the experimental data. The calculated vibrational frequencies were used to determine the types of molecular motions associated with each of the observed experimental bands. UV-Vis absorption spectra of the compound calculated by TD-DFT have been ascribed to their corresponding molecular structure and electron transitions.
About the authors
Erbil Murat Aydın
Department of Physics, Faculty of Sciences
Email: ncaliskan@gazi.edu.tr
Turkey, Ankara, 06500
Murat Çınarlı
Central Research and Application Laboratory
Email: ncaliskan@gazi.edu.tr
Turkey, Kırşehir, 40100
Hümeyra Batı
Department of Chemistry, Faculty of Science
Email: ncaliskan@gazi.edu.tr
Turkey, Samsun, 55139
Nezihe Çalışkan
Department of Physics, Faculty of Sciences
Author for correspondence.
Email: ncaliskan@gazi.edu.tr
Turkey, Ankara, 06500
Çiğdem Yüksektepe Ataol
Department of Physics, Faculty of Sciences
Email: ncaliskan@gazi.edu.tr
Turkey, Cankiri, 18100