Please use this identifier to cite or link to this item:
http://hdl.handle.net/20.500.12188/14963
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Tomlinson-Phillips, Jill | en_US |
dc.contributor.author | Davis, Joel | en_US |
dc.contributor.author | Ben-Amotz, Dor | en_US |
dc.contributor.author | Spångberg, Daniel | en_US |
dc.contributor.author | Pejov, Ljupčo | en_US |
dc.contributor.author | Hermansson, Kersti | en_US |
dc.date.accessioned | 2021-09-29T06:47:08Z | - |
dc.date.available | 2021-09-29T06:47:08Z | - |
dc.date.issued | 2011-06-16 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12188/14963 | - |
dc.description.abstract | Molecular dynamics and electric field strength simulations are performed in order to quantify the structural, dynamic, and vibrational properties of non-H-bonded (dangling) OH groups in the hydration shell of neopentane, as well as in bulk water. The results are found to be in good agreement with the experimentally observed high-frequency (∼3660 cm(-1)) OH band arising from the hydration shell of neopentanol dissolved in HOD/D(2)O, obtained by analyzing variable concentration Raman spectra using multivariate curve resolution (Raman-MCR). The simulation results further indicate that hydration shell dangling OH groups preferentially point toward the central carbon atom of neopentane to a degree that increases with the lifetime of the dangling OH. | en_US |
dc.language.iso | en | en_US |
dc.publisher | American Chemical Society (ACS) | en_US |
dc.relation.ispartof | The journal of physical chemistry. A | en_US |
dc.title | Structure and dynamics of water dangling OH bonds in hydrophobic hydration shells. Comparison of simulation and experiment | en_US |
dc.identifier.doi | 10.1021/jp111346s | - |
dc.identifier.url | https://pubs.acs.org/doi/pdf/10.1021/jp111346s | - |
dc.identifier.volume | 115 | - |
dc.identifier.issue | 23 | - |
item.grantfulltext | none | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Faculty of Natural Sciences and Mathematics: Journal Articles |
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