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Study of potassium O,O′-dibutyldithiophosphate combining DFT, 31P CP/MAS NMR and infrared spectroscopy
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.ORCID iD: 0000-0001-9794-8305
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2008 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 112, no 46, p. 11777-11783Article in journal (Refereed) Published
Abstract [en]

Dithiophosphates are used in many different industrial applications. To explain their functions and properties in these applications, a fundamental understanding on a molecular level is needed. Potassium O,O′-Dibutyldithiophosphate and its anion have been investigated by means of a combination of DFT and 31P CP/MAS NMR and infrared spectroscopy. Several low-energy conformations were studied by DFT. Three different conformations with significantly different torsion angles of the O-C bond relative to the O-P-O plane were selected for further studies of infrared frequencies and 31P NMR chemical-shift tensors. A good agreement between theoretical and experimental results was obtained, especially when the IR spectra or 31P chemical shift tensor parameters of all three conformations were added, indicating that, because of the low energy difference between the conformations, the molecules are rapidly fluctuating between them.

Place, publisher, year, edition, pages
2008. Vol. 112, no 46, p. 11777-11783
National Category
Physical Chemistry Computational Mathematics
Research subject
Chemistry of Interfaces; Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-9650DOI: 10.1021/jp805058aISI: 000260926700031PubMedID: 18942802Scopus ID: 2-s2.0-57149144390Local ID: 850ff0b0-b4a9-11dd-a6f7-000ea68e967bOAI: oai:DiVA.org:ltu-9650DiVA, id: diva2:982588
Note
Validerad; 2008; 20081117 (acla)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Larsson, Anna-CarinFredriksson, AndreasHolmgren, AllanÖberg, Sven

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