Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells: Comparison of Simulation and Experiment
2011 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 115, no 23, 6177-6183 p.Article in journal (Refereed) Published
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 (similar to 3660 cm(-1)) OH band arising from the hydration shell of neopentanol dissolved in HOD/D2O, 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.
Place, publisher, year, edition, pages
2011. Vol. 115, no 23, 6177-6183 p.
Natural Sciences Inorganic Chemistry
Research subject Chemistry with specialization in Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-155584DOI: 10.1021/jp111346sISI: 000291338800051OAI: oai:DiVA.org:uu-155584DiVA: diva2:427487