The synthesis of some new imidazole and triazole derivatives: crystal Structure and DFT-TDDFT investigation on electronic structure

Sancak, KemalUnver, YaseminTanak, HasanDegirmencioglu, IsmailDugdu, EsraEr, MustafaIsyik, Samil2024-09-292024-09-2920101388-31271573-1111https://doi.org/10.1007/s10847-009-9714-7https://hdl.handle.net/20.500.14619/3966A 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 A degrees C. Compounds (4a-b) were obtained by the reaction compound 1 and N-(3-aminopropyl)imidazole (2) at 160-180 A degrees C. The structures of compounds 3,4 have been inferred through UV-Vis, IR, H-1/C-13 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.eninfo:eu-repo/semantics/closedAccess1, 2, 4-triazolesImidazoleDFT calculationsUV-VisX-ray crystallographyThe synthesis of some new imidazole and triazole derivatives: crystal Structure and DFT-TDDFT investigation on electronic structureArticle10.1007/s10847-009-9714-72-s2.0-779528837043343-4Q332567WOS:000277958600010Q2