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- Guo, J.-H., et al.
(author)
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Molecular structure of alcohol-water mixtures
- 2003
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In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 91:15
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Journal article (peer-reviewed)abstract
- We use x-ray emission spectroscopy to elucidate the molecular structure of liquid methanol, water, and methanol-water solutions. We find that molecules in the pure liquid methanol predominantly persist as hydrogen-bonded chains and rings with six and/or eight molecules of equal abundance. For water-methanol solutions we find evidence of incomplete mixing at the microscopic level. Our results provide a new explanation for a smaller entropy increase in the solution due to water molecules bridging methanol chains to form rings.
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3. |
- Kashtanov, Stepan, et al.
(author)
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Characterization of aza-fullerene C58N2 isomers by X-ray spectroscopy
- 2003
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In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 371:02-jan, s. 98-104
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Journal article (peer-reviewed)abstract
- X-ray photoelectron and near-edge X-ray absorption fine-structure spectra (NEXAFS) of four isomers of C58N2 are predicted by means of density-functional theory calculations. A strong isomer dependence for both types of spectra are found. The spectroscopic findings are discussed in conjunction with results from electronic and geometric structure optimizations.
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