RT info:eu-repo/semantics/article
T1 Structure and Dynamics in Formamide–(H2O)3: A Water Pentamer Analogue
A1 Blanco Rodríguez, Susana
A1 Pinacho Morante, Pablo
A1 López Alonso, Juan Carlos
K1 Espectroscopía de rotación
K1 Quimica
K1 Watert cluster
K1 formamide
K1 rotational spectroscopy
K1 microsolvation
K1 structure
K1 2301.13 Espectroscopia de Microondas
K1 2307 Química Física
AB Water self-association dominates the formation of microsolvated molecular clusters which may give rise to complex structures resembling those of pure water clusters. We present a rotational study of the complex formamide−(H2O)3 formed in a supersonic jet and several monosubstituted isotopologues. Formamide and water molecules form a four-body sequential cycle through N−H···O, O−H···O, and O−H···O=C hydrogen bonds, resulting in a chiral structure with a nonplanar skeleton that can be overlapped to that of water pentamer. The analysis of the 14N-nucleus quadrupole coupling effects shows the depletion of the electron density of the N atom lone pair with respect to the bare formamide that affects the amide group C−N and C=O distances. The study of the observed tunneling doublets shows that formamide−(H2O)3 follows a path to invert its structure driven by the flipping of water subunits and passing through successive nonplanar configurations, a motion reminiscent of the pseudorotation of water pentamer.
PB American Chemical Society
SN 1948-7185
YR 2017
FD 2017
LK http://uvadoc.uva.es/handle/10324/46098
UL http://uvadoc.uva.es/handle/10324/46098
LA eng
NO The Journal of Physical Chemistry Letters, 8, 6060-6066 (2017)
NO Producción Científica
DS UVaDOC
RD 25-abr-2024