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Infrared Spectrum of a Molecular Ice Cube: The S 4 and D 2 d Water Octamers in Benzene-(Water) 8
Abstract
Resonant two-photon ionization, ultraviolet hole-burning, and resonant ion-dip infrared (RIDIR) spectroscopy were used to assign and characterize the hydrogen-bonding topology of two conformers of the benzene-(water) 8 cluster. In both clusters, the eight water molecules form a hydrogen-bonded cube to which benzene is surface-attached. Comparison of the RIDIR spectra with density functional theory calculations is used to assign the two (water) 8 structures in benzene-(water) 8 as cubic octamers of D 2 d and S 4 symmetry, which differ in the configuration of the hydrogen bonds within the cube. OH stretch vibrational fundamentals near 3550 wave numbers provide unique spectral signatures for these “molecular ice cubes.”
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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Buck, U., & Huisken, F. (2000) · Chemical Reviews · doi:10.1021/cr990054v · Cited by 666
Structure and Stability of Water Clusters (H2O)n, n = 8−20: An Ab Initio Investigation
Maheshwary, S., Patel, N., Sathyamurthy, N., Kulkarni, A. D., & Gadre, S. R. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp013141b · Cited by 522
Unusual Hydrogen Bonding in Water-Filled Carbon Nanotubes
Byl, O., Liu, J.-C., Wang, Y., Yim, W.-L., Johnson, J. K., & Yates, J. T. (2006) · Journal of the American Chemical Society · doi:10.1021/ja057856u · Cited by 294
Nielsen, V. R. M., & Just Sørensen, T. (2025) · Nature Communications · doi:10.1038/s41467-025-66054-7 · Cited by 5
Metadata
- Authors
- Gruenloh, C. J., Carney, J. R., Arrington, C. A., Zwier, T. S., Fredericks, S. Y., & Jordan, K. D.
- Venue
- Science
- Published
- 1997-06-13
- Volume
- 276
- Issue
- 5319
- Pages
- 1678-1681
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W1982373582
- Cited by
- 470
- References
- 2
- FWCI
- 21.81
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Infrared Spectrum of a Molecular Ice Cube: The S 4 and D 2 d Water Octamers in Benzene-(Water) 8. https://app.cochat.ai/papers/10.1126/science.276.5319.1678
- The paper
- Gruenloh, C. J., Carney, J. R., Arrington, C. A., Zwier, T. S., Fredericks, S. Y., & Jordan, K. D. (1997). Infrared Spectrum of a Molecular Ice Cube: The S 4 and D 2 d Water Octamers in Benzene-(Water) 8. Science. https://doi.org/10.1126/science.276.5319.1678
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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