2024-03-29T06:57:02Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/460982021-06-23T11:56:29Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
Blanco Rodríguez, Susana
Pinacho Morante, Pablo
López Alonso, Juan Carlos
2021-04-08T15:44:04Z
2021-04-08T15:44:04Z
2017
The Journal of Physical Chemistry Letters, 8, 6060-6066 (2017)
1948-7185
http://uvadoc.uva.es/handle/10324/46098
10.1021/acs.jpclett.7b02948
6060
6066
The Journal of Physical Chemistry Letters
8
Producción Científica
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.
Ministerio de economia, industria y competitividad CTQ2016-75253-P
application/pdf
eng
American Chemical Society
info:eu-repo/semantics/openAccess
American Chemical Society
https://pubs.acs.org/doi/10.1021/acs.jpclett.7b02948
Espectroscopía de rotación
Quimica
Watert cluster
formamide
rotational spectroscopy
microsolvation
structure
2301.13 Espectroscopia de Microondas
2307 Química Física
Structure and Dynamics in Formamide–(H2O)3: A Water Pentamer Analogue
info:eu-repo/semantics/article
info:eu-repo/semantics/draft
https://pubs.acs.org/doi/10.1021/acs.jpclett.7b02948
SI