Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry
Author(s)
Huber, Hanspeter
Kirchner, Barbara
Bernhardt, Debra
Griffith University Author(s)
Year published
2002
Metadata
Show full item recordAbstract
The deuteron quadrupole coupling constant of heavy water in a mixture with DMSO measured by Gordalla and Zeidler shows an unexpected behaviour. A completely different evaluation from computational methods with independent approximations does not reproduce this finding. A critical discussion of all approximations and uncertainties of the computational method is given using the limited results available for this system and results from studies on pure water.The deuteron quadrupole coupling constant of heavy water in a mixture with DMSO measured by Gordalla and Zeidler shows an unexpected behaviour. A completely different evaluation from computational methods with independent approximations does not reproduce this finding. A critical discussion of all approximations and uncertainties of the computational method is given using the limited results available for this system and results from studies on pure water.
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Journal Title
Journal of Molecular Liquids
Volume
98-99
Publisher URI
Copyright Statement
© 2002 Elsevier : Reproduced in accordance with the copyright policy of the publisher : This journal is available online - use hypertext links.
Subject
Physical Chemistry (incl. Structural)