2024-03-29T06:56:26Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/463012021-06-23T11:56:51Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
The complete conformational panorama of formanilide–water complexes: the role of water as a conformational switch
Pinacho Morante, Pablo
Blanco Rodríguez, Susana
López Alonso, Juan Carlos
Espectroscopía de rotación
Quimica
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.
2021-04-20
2021-04-20
2019
info:eu-repo/semantics/article
Physical Chemistry Chemical Physics, 2019, 21, 2177-2185
1463-9076
http://uvadoc.uva.es/handle/10324/46301
10.1039/c8cp06959j
2177
4
2185
Physical Chemistry Chemical Physics
21
1463-9084
spa
https://pubs.rsc.org/fa/content/articlehtml/2019/cp/c8cp06959j
info:eu-repo/semantics/openAccess
Royal Society of Chemistry
Royal Society of Chemistry