ArticleChemical science2020
How many water molecules are needed to solvate one?
Article in Chemical science, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 73 citations in OpenAlex.
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- Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings.Journal of chemical theory and computation · 2023Article
- Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region.The journal of physical chemistry. A · 2023Article
- Two-dimensional infrared-Raman spectroscopy as a probe of water's tetrahedrality.Nature communications · 2023Article
- Elucidating NOThe journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
- Effect of (HRSC advances · 2022Article
- Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-PhaseJournal of chemical theory and computation · 2022Article
- Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation.The journal of physical chemistry letters · 2022Article
- Learning the Quantum Centroid Force Correction in Molecular Systems: A Localized Approach.Frontiers in molecular biosciences · 2022Article
- Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics.Journal of chemical theory and computation · 2021Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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 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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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.