2024-03-28T21:53:39Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/460982021-06-23T11:56:29Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
00925njm 22002777a 4500
dc
Blanco Rodríguez, Susana
author
Pinacho Morante, Pablo
author
López Alonso, Juan Carlos
author
2017
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.
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
Espectroscopía de rotación
Quimica
Structure and Dynamics in Formamide–(H2O)3: A Water Pentamer Analogue