Suzuki, Sakae and Green, Peter G. and Bumgarner, Roger E. and Dasgupta, Siddharth and Goddard, William A., III and Blake, Geoffrey A. (1992) Benzene Forms Hydrogen Bonds with Water. Science, 257 (5072). pp. 942-944. ISSN 0036-8075 http://resolver.caltech.edu/CaltechAUTHORS:20120911-151915325
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Fully rotationally resolved spectra of three isotopic species of 1:1 clusters of benzene with water (H_2O, D_2O, and HDO) were fit to yield moments of inertia that demonstrate unambiguously that water is positioned above the benzene plane in nearly free internal rotation with both hydrogen atoms pointing toward the π cloud. Ab initio calculations (MP2 level of electron correlation and 6-31 G** basis set with basis set superposition error corrections) predict a binding energy D_e ≳ 1.78 kilocalories per mole. In both the experimental and theoretical structures, water is situated nearly 1 angstrom within the van der Waals contacts of the monomers, a clear manifestation of hydrogen bond formation in this simple model of aqueous-π electron interactions.
|Additional Information:||© 1992 American Association for the Advancement of Science. Received 21 May 1992; accepted 15 July 1992. We thank T. S. Zwier, H. S. Gutowsky, and J. J. Oh for many enlightening discussions and for sharing data prior to publication, and both referees for helpful comments. We acknowledge the financial support from the Caltech Beckman Institute, ACS-PRF, NSF-PYI, Sloan and Packard Foundations. We also acknowledge the use of the computational facilities of the Material Simulation Center at Caltech. Contribution 5190, Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125.|
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|Deposited By:||Tony Diaz|
|Deposited On:||11 Sep 2012 22:37|
|Last Modified:||11 Sep 2012 22:37|
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