Data di Pubblicazione:
2021
Citazione:
How many water molecules are needed to solvate one? / A. Rognoni, R. Conte, M. Ceotto. - In: CHEMICAL SCIENCE. - ISSN 2041-6520. - 12:6(2021 Feb 14), pp. 2060-2064. [10.1039/d0sc05785a]
Abstract:
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 molecular level. Remarkably, the basic question about how many solvent molecules are necessary to solvate a solute one 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 to 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 title question. The minimal structure eventually responsible of 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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
semiclassic, IR, spectroscopy, water, cluster
Elenco autori:
A. Rognoni, R. Conte, M. Ceotto
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