Structure and dynamics of water dangling OH bonds in hydrophobic hydration shells. Comparison of simulation and experiment |
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Authors: | Tomlinson-Phillips Jill Davis Joel Ben-Amotz Dor Spångberg Daniel Pejov Ljupčo Hermansson Kersti |
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Affiliation: | Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA. |
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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. |
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