The complete conformational panorama of formanilide–water complexes: the role of water as a conformational switch
The microsolvated complexes of formanilide, generated in a supersonic expansion, have been observed by Fourier transform microwave spectroscopy. Three 1:1 and one 1:2 formanilide‐water adducts have been observed and their structure characterized by the measurement of isotopologue rotational spectra....
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión borrador |
| Fecha de publicación: | 2019 |
| País: | España |
| Institución: | Universidad de Valladolid |
| Repositorio: | UVaDOC. Repositorio Documental de la Universidad de Valladolid |
| OAI Identifier: | oai:uvadoc.uva.es:10324/46301 |
| Acceso en línea: | https://doi.org/10.1039/c8cp06959j http://uvadoc.uva.es/handle/10324/46301 |
| Access Level: | acceso abierto |
| Palabra clave: | Espectroscopía de rotación Quimica formanilide Water cluster rotational spectroscopy microsolvation structure 23 Química 2301.13 Espectroscopia de Microondas 2307 Química Física |
| Sumario: | The microsolvated complexes of formanilide, generated in a supersonic expansion, have been observed by Fourier transform microwave spectroscopy. Three 1:1 and one 1:2 formanilide‐water adducts have been observed and their structure characterized by the measurement of isotopologue rotational spectra. In one of the monohydrated complexes and in the dihydrated complex formanilide adopts a cis‐configuration. In these species water closes sequential cycles with the cis amino and carbonyl groups through a network of N‐H∙∙∙O and O‐H∙∙∙O hydrogen bonds. Furthermore, in these complexes cis‐formanilide has almost the same non planar configuration observed in the monomer. In the two monohydrated complexes detected with trans‐formanilide, a planar skeleton is detected with water interacting solely with either the amino (N‐H∙∙O bond) or the carbonyl group (O‐H∙∙∙O=C bond). The observed tunnelling splittings show a rich intermolecular dynamics in those complexes. The results seem to indicate that complexation with water switches the configuration of formanilide from trans, more stable for the bare monomer, to cis, more stable for the hydrated complexes. |
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