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Angew Chem Int Ed Engl. 1998 Jul 3;37(12):1670-1672. doi: 10.1002/(SICI)1521-3773(19980703)37:12<1670::AID-ANIE1670>3.0.CO;2-S.

Differences Between Gas-Phase and Solid-State Molecular Structures of the Simplest Phosphonium Ylide, Me3 P=CH2.

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Anorganisch-chemisches, Institut der Technischen Universität München, Lichtenbergstraße 4 85747 Garching (Germany), Fax: (+49) 89 28913125.
Department of Chemistry, The University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, (U.K).


Clearly different from local C3 symmetric is the heavy-atom core of Me3 P=CH2 , the simplest phosphonium ylide. The geometry obtained by reanalysis of gas-electron-diffraction data from 1977 is now consistent with theoretical calculations, but different from the molecular structure in the solid state. The picture shows the structure of Me3 P=CH2 in the gas phase (a) and in the crystal (c) together with the calculated transition state (b) (viewed along the P=C bond).


Ab initio calculations; Electron diffraction; Structure elucidation; Ylides

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