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Computational and Experimental Approaches to the Molecular Structure of the HCl Adduct of Me3PO
2010 (English)In: Comptes Rendus Chimie, Vol. 13, no 8-9, 923–928- p.Article in journal (Refereed) Published
Abstract [en]

The reaction of anhydrous HCl(g) with trimethyl phosphane oxide yields trimethylhydroxyphosphonium chloride. A crystal structure analysis showed that the prevalent mesomericstructure in the solid state is the phosphonium chloride ion pair. Ab initio calculations inthe gas phase cannot reproduce these findings, whereas higher correlatedmethods (CISD)and solvation models predict the experimental structure correctly.

Place, publisher, year, edition, pages
2010. Vol. 13, no 8-9, 923–928- p.
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Inorganic Chemistry Organic Chemistry
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URN: urn:nbn:se:uu:diva-254300OAI: oai:DiVA.org:uu-254300DiVA: diva2:817807
Available from: 2015-06-06 Created: 2015-06-06 Last updated: 2015-07-02

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Orthaber, Andreas

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