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CO2 Hydration Shell Structure and Transformation
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States.
2017 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 13, p. 2971-2975Article in journal, Letter (Refereed) Published
Abstract [en]

The hydration-shell of CO2 is characterized using Raman multivariate curve resolution (Raman-MCR) spectroscopy combined with ab initio molecular dynamics (AIMD) vibrational density of states simulations, to validate our assignment of the experimentally observed high-frequency OH band to a weak hydrogen bond between water and CO2. Our results reveal that while the hydration-shell of CO2 is highly tetrahedral, it is also occasionally disrupted by the presence of entropically stabilized defects associated with the CO2-water hydrogen bond. Moreover, we find that the hydration-shell of CO2 undergoes a temperature-dependent structural transformation to a highly disordered (less tetrahedral) structure, reminiscent of the transformation that takes place at higher temperatures around much larger oily molecules. The biological significance of the CO2 hydration shell structural transformation is suggested by the fact that it takes place near physiological temperatures.

Place, publisher, year, edition, pages
2017. Vol. 8, no 13, p. 2971-2975
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-327953DOI: 10.1021/acs.jpclett.7b00971ISI: 000405252600033PubMedID: 28598626OAI: oai:DiVA.org:uu-327953DiVA, id: diva2:1131292
Funder
Swedish Research CouncileSSENCE - An eScience CollaborationAvailable from: 2017-08-14 Created: 2017-08-14 Last updated: 2018-09-18Bibliographically approved

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Mitev, Pavlin D.Hermansson, Kersti

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