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dc.creatorPophristic, Vojislavaen_US
dc.creatorGoodman, Lionelen_US
dc.date.accessioned2006-06-15T18:59:46Z
dc.date.available2006-06-15T18:59:46Z
dc.date.issued1998en_US
dc.identifier1998-FE-02en_US
dc.identifier.urihttp://hdl.handle.net/1811/18781
dc.descriptionAuthor Institution: Department of Chemistry, Rutgers Universityen_US
dc.description.abstractThe most important barrier forming process in the dimethyl ether (DME) internal rotation can be represented by the following scheme: [FIGURE] Oxygen ($\sigma$) lone pair reorganization, which emerges as the most important barrier forming contribution, implies that complexing of DME with $H^{+}$ or $H_{2}O$ should drastically reduce the barrier. The mechanism of such reduction and the influence of protonation on the energetics of the internal rotation barrier height and shape will will be discussed. Potential surfaces of DME and protonated DME, obtained by different techniques, will be compared and analyzed from the viewpoints of NBO and symmetry partitioning, steric repulsion and delocalization effects.en_US
dc.format.extent119539 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleINFLUENCE OF PROTONATION ON THE INTERNAL ROTATION BARRIER OF DIMETHYL ETHERen_US
dc.typearticleen_US


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