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Título: | Structural studies of two Tinuvin® P analogs: 2-(2,4-Dimethylphenyl)- 2H-benzotriazole and 2-phenyl-2H-benzotriazole |
Autor: | Claramunt, Rosa M.; Santa María, Dolores; Pinilla, Elena; Torres, M. R.; Elguero, José CSIC ORCID | Fecha de publicación: | 2007 | Editor: | Multidisciplinary Digital Publishing Institute | Citación: | Molecules 12: 2201- 2214 (2007) | Resumen: | 2-(2,4-Dimethylphenyl)-2H-benzotriazole (1) has been synthesized in a three step procedure starting from 2,4-dimethyl-N-(2-nitrophenyl)benzamide via a 5-(2,4-dimethylphenyl)-1-(2-nitrophenyl)-1H-tetrazole intermediate. Its structure and those of Tinuvin® P and 2-phenyl-2H-benzotriazole (5) have been studied by multinuclear NMR (1H-, 13C- and 15N-) in solution and in the solid state. X-ray diffraction analysis of 1 and 5 allowed to us establish the molecular conformation around the single bond connecting the two aromatic systems, in agreement with the conclusions drawn from the NMR study. In the case of 1 ab initio geometry optimization was achieved at the Hartree-Fock HF/6-31G** and DFT B3LYP/6-31G ** levels. © 2007 by MDPI. | Versión del editor: | http://dx.doi.org/10.3390/12092201 | URI: | http://hdl.handle.net/10261/72007 | DOI: | 10.3390/12092201 | Identificadores: | doi: 10.3390/12092201 issn: 1420-3049 e-issn: 1420-3049 |
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Molecules, 2007, 12, 2201-2214.pdf | 247,54 kB | Adobe PDF | Visualizar/Abrir |
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