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dc.creatorSuzuki, S.en_US
dc.creatorGreen, P. G.en_US
dc.creatorBumgarner, R. E.en_US
dc.creatorSuenram, R. D.en_US
dc.creatorLovas, F. J.en_US
dc.creatorDasgupta, S.en_US
dc.creatorGoddard, W. A., IIIen_US
dc.creatorBlake, Geoffrey A.en_US
dc.date.accessioned2006-06-15T18:54:11Z
dc.date.available2006-06-15T18:54:11Z
dc.date.issued1993en_US
dc.identifier1993-TC-10en_US
dc.identifier.urihttp://hdl.handle.net/1811/18607
dc.descriptionAuthor Institution: Division of Chemistry and Chemical Engineering, California Institute of Technology; Division of Applied Science and Engineering, California Institute of Technology; Department of Molecular Biotechnology, University of Washington; Molecular Physics Division, National Institute of Standards and Technology; Materials and Molecular Simulations Center, Beckman Institute, California Institute of Technology; Division of Geological and Planetary Sciences., California Institute of Technologyen_US
dc.description.abstractFully rotationally resolved spectra of three isotopic species of 1:1 clusters of benzene with water ($H_{2}O, D_{2}O$, and HDO) are fit to yield moments of inertia which demonstrate unambiguously that water is positioned above the benzene plane in nearly free internal rotation with both hydrogens pointing toward the $\pi$-cloud. Ab initio calculations $(MP2/6.31G^{\ast \ast}$ with basis set superposition error corrections) predict a binding energy of $D_{e}\gtrsim 1.78$ kilocalorie per mole. In both the experimental and theoretical structures, water is situated nearly 1 angstrom inside the van der Waals contacts of the monomers, a clear manifestation of hydrogen bond formation in this simple model of aqueous.$\pi$ electron interactions.en_US
dc.format.extent80422 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleBENZENE FORMS HYDROGEN BONDS WITH WATERen_US
dc.typearticleen_US


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