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How many water molecules are needed to solvate one?

Many efforts undertaken to study the solvation process have led to general theories that may describe mean properties, but are unable to provide a detailed understanding at the molecular level. Remarkably, the basic question of how many solvent molecules are necessary to solvate one solute molecule...

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Detalles Bibliográficos
Autores principales: Rognoni, Alessandro, Conte, Riccardo, Ceotto, Michele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179311/
https://www.ncbi.nlm.nih.gov/pubmed/34163968
http://dx.doi.org/10.1039/d0sc05785a
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author Rognoni, Alessandro
Conte, Riccardo
Ceotto, Michele
author_facet Rognoni, Alessandro
Conte, Riccardo
Ceotto, Michele
author_sort Rognoni, Alessandro
collection PubMed
description Many efforts undertaken to study the solvation process have led to general theories that may describe mean properties, but are unable to provide a detailed understanding at the molecular level. Remarkably, the basic question of how many solvent molecules are necessary to solvate one solute molecule is still open. By exploring several water aggregates of increasing complexity, in this contribution we employ semiclassical spectroscopy to determine on quantum dynamical grounds the minimal network of surrounding water molecules to make the central one display the same vibrational features of liquid water. We find out that double-acceptor double-donor tetrahedral coordination constituting the standard picture is necessary but not sufficient, and that particular care must be reserved for the quantum description of the combination band due to the coupling of the central monomer bending mode with network librations. It is actually our ability to investigate the combination band with a quantum-derived approach that allows us to answer the titular question. The minimal structure eventually responsible for proper solvation is made of a total of 21 water molecules and includes two complete solvation shells, of which the whole first one is tetrahedrally coordinated to the central molecule.
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spelling pubmed-81793112021-06-22 How many water molecules are needed to solvate one? Rognoni, Alessandro Conte, Riccardo Ceotto, Michele Chem Sci Chemistry Many efforts undertaken to study the solvation process have led to general theories that may describe mean properties, but are unable to provide a detailed understanding at the molecular level. Remarkably, the basic question of how many solvent molecules are necessary to solvate one solute molecule is still open. By exploring several water aggregates of increasing complexity, in this contribution we employ semiclassical spectroscopy to determine on quantum dynamical grounds the minimal network of surrounding water molecules to make the central one display the same vibrational features of liquid water. We find out that double-acceptor double-donor tetrahedral coordination constituting the standard picture is necessary but not sufficient, and that particular care must be reserved for the quantum description of the combination band due to the coupling of the central monomer bending mode with network librations. It is actually our ability to investigate the combination band with a quantum-derived approach that allows us to answer the titular question. The minimal structure eventually responsible for proper solvation is made of a total of 21 water molecules and includes two complete solvation shells, of which the whole first one is tetrahedrally coordinated to the central molecule. The Royal Society of Chemistry 2020-12-18 /pmc/articles/PMC8179311/ /pubmed/34163968 http://dx.doi.org/10.1039/d0sc05785a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Rognoni, Alessandro
Conte, Riccardo
Ceotto, Michele
How many water molecules are needed to solvate one?
title How many water molecules are needed to solvate one?
title_full How many water molecules are needed to solvate one?
title_fullStr How many water molecules are needed to solvate one?
title_full_unstemmed How many water molecules are needed to solvate one?
title_short How many water molecules are needed to solvate one?
title_sort how many water molecules are needed to solvate one?
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179311/
https://www.ncbi.nlm.nih.gov/pubmed/34163968
http://dx.doi.org/10.1039/d0sc05785a
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