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Hydrophobic meddling in small water clusters

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Abstract

What would be the effects on the nature of hydrogen bonds, on the energies, and on the overall structural possibilities of replacing some hydrogen atoms by small hydrophobic groups in small water networks? Aiming at investigating this question, we performed an exhaustive search of the conformational space of the (Methanol)2(Water)3 representative model system, characterized the results, and made key comparative analysis with pentameric pure water clusters. The potential energy surface yielded a global minimum structural motif consisting of several puckered ring-like cyclic isomers very close in energy to each other. They are followed by other structural motifs, which, contrary to conventional belief, would also contribute to the properties of a macroscopic sample of this composition. We found that the C–H···O interactions play a subordinate structural role and preferably accommodate to the established O–H···O based structures. In comparison with the pure (H2O)5 case, we showed that (1) the same basic structural motifs and in a similar hierarchy energy order are obtained, but with a richer structural isomerism; (2) in general, the bonding is reinforced by the increase in the electrostatic and in the “degree of covalency” of the hydrogen-bonding components. Therefore, at least for this small cluster size, methyl groups slightly affect the structural isomerism and reinforce the hydrogen bonding. Additionally, we identified general factors of instability of the more unstable structures.

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Acknowledgments

C.Z.H. and A. R. are grateful to Universidad de Antioquia for partial financial support through Estrategia de Sostenibilidad 2013-2014 project, and C.Z.H. thanks Proyecto CIEN-CODI IN10184CE. S.J gratefully acknowledges the support of the One Hundred Talents of Hunan program for support and the aid program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province. The National Natural Science Foundation of China is also gratefully acknowledged, project approval number: 21273069.

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Authors and Affiliations

  1. Instituto de Química, Universidad de Antioquia, A. A., 1226, Medellín, Colombia

    C. Z. Hadad, Albeiro Restrepo & Frank Ramírez

  2. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, 410081, Hunan, China

    Samantha Jenkins

  3. Departamento de Ciencias Básicas, Universidad Eafit, A. A., 3300, Medellín, Colombia

    Jorge David

  4. Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, Hunan Normal University, Changsha, 410081, Hunan, China

    Samantha Jenkins

Authors
  1. C. Z. Hadad
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  2. Albeiro Restrepo
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  3. Samantha Jenkins
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  4. Frank Ramírez
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  5. Jorge David
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Correspondence to C. Z. Hadad.

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Hadad, C.Z., Restrepo, A., Jenkins, S. et al. Hydrophobic meddling in small water clusters. Theor Chem Acc 132, 1376 (2013). https://doi.org/10.1007/s00214-013-1376-2

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