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Tetrahedral structure or chains for liquid water
Open accessAbstract
It has been suggested, based on x-ray absorption spectroscopy (XAS) experiments on liquid water [Wernet, Ph., et al. (2004) Science 304, 995-999], that a condensed-phase water molecule's asymmetric electron density results in only two hydrogen bonds per water molecule on average. The larger implication of the XAS interpretation is that the conventional view of liquid water being a tetrahedrally coordinated random network is now replaced by a structural organization that instead strongly favors hydrogen-bonded water chains or large rings embedded in a weakly hydrogen-bonded disordered network. This work reports that the asymmetry of the hydrogen density exhibited in the XAS experiments agrees with reported x-ray scattering structure factors and intensities for Q > 6.5 A(-1). However, the assumption that the asymmetry in the hydrogen electron density does not fluctuate and is persistent in all local molecular liquid water environments is inconsistent with longer-ranged tetrahedral network signatures present in experimental x-ray scattering intensity and structure factor data for Q < 6.5 A(-1).
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The double donor-double acceptor band at 3226 cm−1 (tetrahedral structure) and the single donor-single acceptor band at 3432 cm−1 (chain structure) were consistently the dominant types in the four solutions.
“We found that the double donor-double acceptor (DDAA) centered at 3226 cm 1 and the single donor-single acceptor (DA) centered at 3432 cm 1 , which have tetrahedral structure and chains structure of water, respectively [65,66], were consistently the dominant types in the four solutions.”
From Effect of Hofmeister Anions on Interfacial Properties of Mica Surface in Concentrated Aqueous Solution (2020) · cites this paper as [65]
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Research works printed but not linked: 18
- 10.1126/science.1096205 · DOI
- 10.1039/b505723j · DOI
- 10.1126/science.1102560 · DOI
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- 10.1073/pnas.0505125102 · DOI
- 10.1103/PhysRevLett.96.016404 · DOI
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“We found that the double donor-double acceptor (DDAA) centered at 3226 cm−1 and the single donor-single acceptor (DA) centered at 3432 cm−1, which have tetrahedral structure and chains structure of water, respectively [65,66], were consistently the dominant types in the four solutions.”
Background
Metadata
- Authors
- Head-Gordon, T., & Johnson, M. E.
- Affiliations
- University of California, San Francisco (US)
- Venue
- Proceedings of the National Academy of Sciences
- Publisher
- National Academy of Sciences
- Published
- 2006-05-23
- Volume
- 103
- Issue
- 21
- Pages
- 7973-7977
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2000196463
- Cited by
- 265
- References
- 0
- Citations by year
- 2026: 8 · 2025: 10 · 2024: 11 · 2023: 11 · 2022: 6 · 2021: 12 · 2020: 14 · 2019: 12 · 2018: 4 · 2017: 15 · 2016: 8 · 2015: 12 · 2014: 15 · 2013: 20 · 2012: 10
- FWCI
- 12.04
- Type
- journal article
- Language
- en
- Update notices
- correction (2006-10-31)
- Open access
- green
- europepmc.org
- Locations
- Proceedings of the National Academy of Sciences (publishedVersion)
- Europe PMC (PubMed Central) (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Chemical and Physical Studies
- Keywords
- liquid water structure, hydrogen bonding, tetrahedral network, hydrogen-bonded chains, X-ray absorption spectroscopy
- MeSH terms
- Absorption, Chemistry, Physical, Electron Probe Microanalysis, Hydrogen Bonding, Oxygen, Physics, Solutions, Spectrophotometry, Infrared, Water, X-Rays, Models, Statistical, Molecular Structure, Chemical Phenomena
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