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Study of potassium ...
Study of potassium O,O′-dibutyldithiophosphate combining DFT, 31P CP/MAS NMR and infrared spectroscopy
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- Hellström, Pär (author)
- Luleå tekniska universitet
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- Larsson, Anna-Carin (author)
- Luleå tekniska universitet,Industriell miljö- och processteknik
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- Fredriksson, Andreas (author)
- Luleå tekniska universitet
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- Holmgren, Allan (author)
- Luleå tekniska universitet,Industriell miljö- och processteknik
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- Öberg, Sven (author)
- Luleå tekniska universitet,Matematiska vetenskaper
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(creator_code:org_t)
- 2008-10-23
- 2008
- English.
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In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 112:46, s. 11777-11783
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Keyword
- Chemistry of Interfaces
- Gränsytors kemi
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publication and Content Type
- ref (subject category)
- art (subject category)
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