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http://hdl.handle.net/20.500.12188/14963
Title: | Structure and dynamics of water dangling OH bonds in hydrophobic hydration shells. Comparison of simulation and experiment | Authors: | Tomlinson-Phillips, Jill Davis, Joel Ben-Amotz, Dor Spångberg, Daniel Pejov, Ljupčo Hermansson, Kersti |
Issue Date: | 16-Jun-2011 | Publisher: | American Chemical Society (ACS) | Journal: | The journal of physical chemistry. A | 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. | URI: | http://hdl.handle.net/20.500.12188/14963 | DOI: | 10.1021/jp111346s |
Appears in Collections: | Faculty of Natural Sciences and Mathematics: Journal Articles |
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