Abstract
THE structures of hydrogen-bonded molecular crystals have been studied extensively, and the resulting histograms of the distributions of the O–H ċ O bond angles θ show maxima at approximately 15° from the linear configuration1–3. At first sight this seems odd, because theoretically a linear hydrogen bond is stable4,5. Kroon and Kanters3 have indicated, however, that because the number of possible hydrogen bond configurations at any value of θ is proportional to sinθ, these histograms should not be interpreted to indicate that the configuration of θ = 15° is, energetically, the most stable. They applied the sinθ correction to the statistics of a series of 196 values of hydrogen bond angles in molecular crystals, and showed that the experimental distributions are not inconsistent with an assumed preference for linear hydrogen bonds.
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References
Hamilton, W. C., and Ibers, J. A., in Hydrogen Bonding in Solids, 214 (Benjamin, New York, 1968).
Ferraris, G., and Franchini-Angela, M., Acta crystallogr., B 28, 3572–3583 (1972).
Kroon, J., and Kanters, J. A., Nature, 248, 667–669 (1974).
Hankins, D., Moskowitz, J. W., and Stillinger, F. H., J. chem. Phys., 53, 4544–4554 (1971).
Hasegawa, M., J. phys. Soc. Japan, 28, 266 (1970).
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HASEGAWA, M., NODA, H. Distribution of hydrogen bond angles in molecular crystals. Nature 254, 212 (1975). https://doi.org/10.1038/254212a0
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DOI: https://doi.org/10.1038/254212a0
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