Year: 2011
Title: Structure and dynamics of water dangling OH bonds in hydrophobic hydration shells. Comparison of simulation and experiment
Author: Tomlinson-Phillips, Jill
Author: Davis, Joel
Author: Ben-Amotz, Dor
Author: Spångberg, Daniel
Author: Pejov, Ljupčo
Author: Hermansson, Kersti
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.
Publisher: American Chemical Society (ACS)
Relation: The journal of physical chemistry. A
Identifier: oai:repository.ukim.mk:20.500.12188/14963
Identifier: http://hdl.handle.net/20.500.12188/14963Identifier: 10.1021/jp111346s
Identifier: https://pubs.acs.org/doi/pdf/10.1021/jp111346sIdentifier: 115
Identifier: 23
