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Título: | Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography |
Autor: | Nieto, Carla I.; Cabildo, Pilar; García, M. Ángeles; Claramunt, Rosa M.; Elguero, José CSIC ORCID; Alkorta, Ibon CSIC ORCID | Palabras clave: | Benzimidazoles DSSNMR Flip‐flop mechanism VT‐SSNMR Phenyl rotations |
Fecha de publicación: | 2018 | Editor: | John Wiley & Sons | Citación: | Magnetic Resonance in Chemistry 56: 1083-1088 (2018) | Resumen: | The X-ray crystal structure of 2-benzyl-1H-benzimidazole, 2BnBzIm, was determined at 293 K showing no dynamic phenomena (disorder) of any class. On the other hand, some C NMR signals were absent in the CPMAS spectrum (100 MHz, 300 K). We decided to carry out variable-temperature SSNMR and discovered that the missing signals are ortho and meta carbons of the phenyl ring of the benzyl group. Line-shape analysis and the Eyring equation were used to determine the barrier, which was compared with the calculated DFT for the gas phase that it is much lower. | Versión del editor: | http://dx.doi.org/10.1002/mrc.4754 | URI: | http://hdl.handle.net/10261/175952 | DOI: | 10.1002/mrc.4754 | Identificadores: | doi: 10.1002/mrc.4754 issn: 0749-1581 e-issn: 1097-458X |
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accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
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