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Study of potassium O,O′-dibutyldithiophosphate combining DFT, 31P CP/MAS NMR and infrared spectroscopy
Luleå tekniska universitet.
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0003-2860-0983
Luleå tekniska universitet.
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0001-9794-8305
Vise andre og tillknytning
2008 (engelsk)Inngår i: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 112, nr 46, s. 11777-11783Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2008. Vol. 112, nr 46, s. 11777-11783
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Forskningsprogram
Gränsytors kemi; Teknisk-vetenskapliga beräkningar
Identifikatorer
URN: urn:nbn:se:ltu:diva-9650DOI: 10.1021/jp805058aISI: 000260926700031PubMedID: 18942802Scopus ID: 2-s2.0-57149144390Lokal ID: 850ff0b0-b4a9-11dd-a6f7-000ea68e967bOAI: oai:DiVA.org:ltu-9650DiVA, id: diva2:982588
Merknad

Validerad; 2008; 20081117 (acla)

Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2023-10-14bibliografisk kontrollert

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Hellström, PärLarsson, Anna-CarinFredriksson, AndreasHolmgren, AllanÖberg, Sven

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