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A Molecular Jump Mechanism of Water Reorientation
Abstract
Despite long study, a molecular picture of the mechanism of water reorientation is still lacking. Using numerical simulations, we find support for a pathway in which the rotating water molecule breaks a hydrogen bond (H-bond) with an overcoordinated first-shell neighbor to form an H-bond with an undercoordinated second-shell neighbor. The H-bond cleavage and the molecular reorientation occur concertedly and not successively as usually considered. This water reorientation mechanism involves large-amplitude angular jumps, rather than the commonly accepted sequence of small diffusive steps, and therefore calls for reinterpretation of many experimental data wherein water rotational relaxation is assumed to be diffusive.
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Citations
Cited by
Water Dynamics in the Hydration Shells of Biomolecules
Laage, D., Elsaesser, T., & Hynes, J. T. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00765 · Cited by 913
Self-citationHydrogen bonding definitions and dynamics in liquid water
Kumar, R., Schmidt, J. R., & Skinner, J. L. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2742385 · Cited by 772
Liquid metal–organic frameworks
Gaillac, R., Pullumbi, P., Beyer, K. A., Chapman, K. W., Keen, D. A., Bennett, T. D., & Coudert, F.-X. (2017) · Nature Materials · doi:10.1038/nmat4998 · Cited by 470
On the Molecular Mechanism of Water Reorientation
Laage, D., & Hynes, J. T. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp805217u · Cited by 438
Self-citationMolecular reactions at aqueous interfaces
Ruiz-Lopez, M. F., Francisco, J. S., Martins-Costa, M. T. C., & Anglada, J. M. (2020) · Nature Reviews Chemistry · doi:10.1038/s41570-020-0203-2 · Cited by 411
Metadata
- Authors
- Laage, D., & Hynes, J. T.
- Venue
- Science
- Published
- 2006-02-10
- Volume
- 311
- Issue
- 5762
- Pages
- 832-835
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W1966108258
- Cited by
- 1,150
- References
- 0
- FWCI
- 32.00
- Type
- journal article
- Language
- en
- Open access
- closed
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