Structural and theoretical studies of 1,3-Bis-(1,2,3-triazol-1-yl)-propan-2-ol derivatives
| Autor: | Iván García-Orozco, Joanatan M. Bautista-Renedo, Erick Cuevas-Yañez, Armando Zambrano-Huerta, Diego Martínez-Otero, Horacio Reyes, Nelly González-Rivas, María Teresa Ramírez-Palma, Roberto Carlos Melgar-Fernández |
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| Rok vydání: | 2020 |
| Předmět: |
010405 organic chemistry
Chemistry Hydrogen bond Organic Chemistry Crystal structure 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Crystal Crystallography Nitrogen atom Molecule Density functional theory Spectroscopy Powder diffraction Electronic properties |
| Zdroj: | Journal of Molecular Structure. 1221:128864 |
| ISSN: | 0022-2860 |
| Popis: | The crystal structure of three 1,3-Bis-(1,2,3-triazol-1-yl)-propan-2-ol derivatives was determined by X-ray diffraction analyses. The studied compounds presented O H•••N hydrogen bonds between hydroxyl group of one molecule with triazolyl nitrogen atom of another molecule. In addition, other C H•••N interactions between two bistriazole molecules are observed. These interactions promote the formation of infinite chains which define the crystal network. The results are in accordance with the solid behavior of compounds, as evidenced from XRPD and SEM studies. Theoretical studies of molecular and electronic properties using DFT (Density Functional Theory) revealed a high similarity of these compounds with Fluconazole molecule. |
| Databáze: | OpenAIRE |
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