Microscopic structure of acetic acid in water and methanol


Some of the most important chemical reactions involve Brønsted acids and bases where the solvation structure and transport dynamics of charged defects in hydrogen-bonded solvents are of particular importance. To date most attention has been devoted to improving our understanding of the process of proton transfer in water. Though it is widely known that different solvents can sustain different ranges of acidity and basicity only few computational studies have been focussed on investigating acidity and basicity in non-aqueous polar solvents. Interestingly these publications hint at a key role of the solvation structure of the protonated moiety in favouring or impeding the proton transfer in a Grotthus-type structural diffusion process. As a first step in this vast field we propose to investigate some simple weak acid solutions in water and in another hydrogen bonded solvent, methanol.

DOI https://doi.org/10.5286/ISIS.E.24003341
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24003341
Creator Dr Daniel Bowron; Dr Silvia Imberti
Publisher ISIS Neutron and Muon Source
Publication Year 2011
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2008-10-17T12:37:23Z
Temporal Coverage End 2008-11-12T16:53:09Z