Small Clusters Between Water and Alcohols

Peeters, Daniel;Leroy, Georges
(1994) Journal of Molecular Structure: THEOCHEM — Vol. 120, n° 1-2, p. 39-47 (1994)

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Authors
  • Peeters, DanielUCLouvain
    Author
  • Leroy, GeorgesUCLouvain
    Author
Abstract
The hydrogen bonds between alcohols and between water and alcohols are studied theoretically by ab initio calculations at the 6-31G level. Small cyclic compounds are studied in order to simulate the OH-bonded chains appearing in alcohols and their mixtures. The cyclic trimers contain some strain which is released in the tetramers. It is shown that within a cyclic structure, the energy properties are isodesmic and may be obtained by a simple linear relation depending on the nature of the mixed compounds. This relation shows the additive character of such hydrogen bonds. Their transferability is also present in structural as well as vibrational properties.
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Peeters, D., & Leroy, G. (1994). Small Clusters Between Water and Alcohols. Journal of Molecular Structure: THEOCHEM, 120(1-2), 39-47. https://doi.org/10.1016/0166-1280(94)03800-Z (Original work published 1994)