Study of potassium O,O′-dibutyldithiophosphate combining DFT, 31P CP/MAS NMR and infrared spectroscopy

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.

Larsson, Anna-CarinLuleå tekniska universitet,Industriell miljö- och processteknik(Swepub:ltu)acla (författare)
Fredriksson, AndreasLuleå tekniska universitet(Swepub:ltu)anfr (författare)
Holmgren, AllanLuleå tekniska universitet,Industriell miljö- och processteknik(Swepub:ltu)alho (författare)
Öberg, SvenLuleå tekniska universitet,Matematiska vetenskaper(Swepub:ltu)oberg (författare)
Luleå tekniska universitetIndustriell miljö- och processteknik (creator_code:org_t)

Ingår i:Journal of Physical Chemistry A: American Chemical Society (ACS)112:46, s. 11777-117831089-56391520-5215

Av författaren/redakt...: Hellström, Pär; Larsson, Anna-Ca ...; Fredriksson, And ...; Holmgren, Allan; Öberg, Sven

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