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Structure and Dynamics in Formamide-(H2O)3: A Water Pentamer Analogue
Susana Blanco1, Pablo Pinacho1, Juan Carlos López1
1Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid , E-47011 Valladolid, Spain.
Formamide and water molecules form a chiral cyclic cluster. This structure undergoes inversion via water subunit flipping, similar to water pentamer pseudorotation.
Area of Science:
- Physical Chemistry
- Molecular Spectroscopy
- Supramolecular Chemistry
Background:
- Water self-association is key in forming microsolvated clusters.
- These clusters can adopt complex structures similar to pure water clusters.
Purpose of the Study:
- To investigate the structure and dynamics of the formamide-(H2O)3 complex.
- To understand the role of hydrogen bonding in cluster formation.
Main Methods:
- Rotational spectroscopy was employed on formamide-(H2O)3 and its isotopologues.
- Supersonic jet expansion was used to form the molecular complex.
Main Results:
- A chiral, nonplanar four-body cyclic structure was identified, stabilized by N-H···O, O-H···O, and O-H···O═C hydrogen bonds.
- Analysis revealed electron density depletion on the formamide nitrogen atom, impacting C-N and C═O bond lengths.
- Tunneling doublets indicated a structural inversion pathway driven by water subunit flipping.
Conclusions:
- The formamide-(H2O)3 complex exhibits unique structural and dynamic properties.
- The observed inversion mechanism resembles the pseudorotation in water pentamers, highlighting similarities in cluster dynamics.
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