Journal article
Computational and experimental approaches to the molecular structure of the HCl adduct of Me3PO



Publication Details
Authors:
Orthaber, A.; Belaj, F.; Pietschnig, R.
Publisher:
Elsevier Masson SASDO - 10.1016/j.crci.2010.07.006
Publication year:
2010
Journal:
Comptes Rendus Chimie
Pages range:
923-928
Volume number:
13
Start page:
923
End page:
928
ISSN:
1631-0748

Abstract
The reaction of anhyd. HCl(g) with trimethylphosphine oxide yields trimethylhydroxy phosphonium chloride. A crystal structure anal. showed that the prevalent mesomeric structure in the solid state is the phosphonium chloride ion pair. Ab initio calcns. in the gas phase cannot reproduce these findings, whereas higher correlated methods (CISD) and solvation models predict the exptl. structure correctly. [on SciFinder(R)]


Keywords
hydroxytrimethyl phosphonium chloride prepn crystal mol structure, mol structure calcn trimethylhydroxy phosphonium halide, trimethylphosphine oxide reaction hydrogen chloride


Authors/Editors

Last updated on 2019-25-07 at 10:14