X-ray Raman scattering provides evidence for interfacial acetonitrile-water dipole interactions in aqueous solutions
2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 16, 164509- p.Article in journal (Refereed) Published
Aqueous solutions of acetonitrile (MeCN) have been studied with oxygen K-edge x-ray Raman scattering (XRS) which is found to be sensitive to the interaction between water and MeCN. The changes in the XRS spectra can be attributed to water directly interacting with MeCN and are reproduced by density functional theory calculations on small clusters of water and MeCN. The dominant structural arrangement features dipole interaction instead of H-bonds between the two species as revealed by the XRS spectra combined with spectrum calculations. Small-angle x-ray scattering shows the largest heterogeneity for a MeCN to water ratio of 0.4 in agreement with earlier small-angle neutron scattering data.
Place, publisher, year, edition, pages
2011. Vol. 135, no 16, 164509- p.
density functional theory, hydrogen bonds, organic compounds, Raman spectra, water, X-ray scattering
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:su:diva-70898DOI: 10.1063/1.3655468ISI: 000296521200033OAI: oai:DiVA.org:su-70898DiVA: diva2:483317
authorCount :72012-01-252012-01-242012-01-25Bibliographically approved