The synthesis of some new imidazole and triazole derivatives: crystal Structure and DFT-TDDFT investigation on electronic structure |
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Authors: | Kemal Sancak Yasemin Ünver Hasan Tanak Ismail Değirmencioğlu Esra Dügdü Mustafa Er Şamil Işik |
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Affiliation: | 1. Department of Chemistry, Faculty of Arts and Sciences, Karadeniz Technical University, 61080, Trabzon, Turkey 2. Department of Physics, Ondokuz Mayis University, Samsun, Turkey 3. Department of Chemistry, Karabük University, 78200, Karabük, Turkey
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Abstract: | A series of new N′-3-(1H-imidazol-1-yl)propylcarbamoyl-4-halogenebenzo hydrazonate (3a–b) were obtained by reaction Ethyl 2-((4-halogene phenyl) (ethoxy) methylene) hydrazinecarboxylate (1) and N-(3-aminopropyl)imidazole (2) at 120–140 °C. Compounds (4a–b) were obtained by the reaction compound 1 and N-(3-aminopropyl)imidazole (2) at 160–180 °C. The structures of compounds 3,4 have been inferred through UV–Vis, IR, 1H/13C NMR, mass spectrometry, elemental analyses, and X-ray crystallography. DFT level 6-31G (d) calculations provided structural information. The electronic structure of compound 3a has been studied by DFT level 6-31G (d) calculations using the X-ray data. The results are accordance with X-ray data. |
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