WFRF:(Holmgren Pär)
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- Hellström, PärLuleå tekniska universitet (author)
Study of potassium O,O′-dibutyldithiophosphate combining DFT, 31P CP/MAS NMR and infrared spectroscopy
- Article/chapterEnglish2008
Publisher, publication year, extent ...
- 2008-10-23
- American Chemical Society (ACS),2008
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:ltu-9650
- https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-9650URI
- https://doi.org/10.1021/jp805058aDOI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
Classification
Notes
- Validerad; 2008; 20081117 (acla)
- 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 and genre
- 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
- Chemistry of Interfaces
- Gränsytors kemi
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Added entries (persons, corporate bodies, meetings, titles ...)
- Larsson, Anna-CarinLuleå tekniska universitet,Industriell miljö- och processteknik(Swepub:ltu)acla (author)
- Fredriksson, AndreasLuleå tekniska universitet(Swepub:ltu)anfr (author)
- Holmgren, AllanLuleå tekniska universitet,Industriell miljö- och processteknik(Swepub:ltu)alho (author)
- Öberg, SvenLuleå tekniska universitet,Matematiska vetenskaper(Swepub:ltu)oberg (author)
- Luleå tekniska universitetIndustriell miljö- och processteknik (creator_code:org_t)
Related titles
- In:Journal of Physical Chemistry A: American Chemical Society (ACS)112:46, s. 11777-117831089-56391520-5215
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