RT info:eu-repo/semantics/article
T1 The complete conformational panorama of formanilide–water complexes: the role of water as a conformational switch
A1 Pinacho Morante, Pablo
A1 Blanco Rodríguez, Susana
A1 López Alonso, Juan Carlos
K1 Espectroscopía de rotación
K1 Quimica
K1 formanilide
K1 Water cluster
K1 rotational spectroscopy
K1 microsolvation
K1 structure
K1 23 Química
K1 2301.13 Espectroscopia de Microondas
K1 2307 Química Física
AB 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.
PB Royal Society of Chemistry
SN 1463-9076
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/46301
UL http://uvadoc.uva.es/handle/10324/46301
LA spa
NO Physical Chemistry Chemical Physics, 2019, 21, 2177-2185
DS UVaDOC
RD 28-abr-2024