Computational and experimental approaches to the molecular structure of the HCl adduct of Me3PO.
The reaction of anhydrous HCl(g)with trimethyl phosphane oxide yields trimethylhydroxy phosphonium chloride. A crystal structure analysis showed that the prevalent mesomeric structure in the solid state is the phosphonium chloride ion pair.Ab initiocalculations in the gas phase cannot reproduce these findings, whereas higher correlated methods (CISD) and solvation models predict the experimental structure correctly.
Department of Chemistry, Inorganic Section, University of Graz, Schubertstr. 1, 8010 Graz, Austria.
Andreas
A
Orthaber
Ferdinand
F
Belaj
Rudolf
R
Pietschnig
Ab initio calculations; Approche DFT; Diffraction X; Donor–acceptor systems; Effets de solvant; Hydrogen bonds; Ion pairs; Liaisons hydrogènes; Paires ioniques; Phosphore; Phosphorus; Solvent effects; Systèmes donneur–accepteur; X-ray diffraction