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The rich and complex potential energy surface of the ethanol dimer

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Abstract

The potential energy surface of the ethanol dimer is systematically explored via density functional theory and high level ab initio computations. A picture with a multitude of local minima very close in energy emerges. Three groups of interactions are at play stabilizing the dimers. On one hand, electrostatic attraction leads to a number of structures where dimers interact via hydrogen bonds. Our computations also reveal a large number of structures where the dominant stabilization arises from C–H···O hydrogen bonds and a smaller set of structures stabilized by purely dispersive interactions between the alkyl chains. Calculated shifts of the stretching O–H frequencies are in very good agreement with experimental values. Energy decomposition analysis shows that the electrostatic term dominates the stabilization of the O–H···O hydrogen bond clusters, while for the other dimers, polarization, charge transfer, and dispersion become the major stabilizing effects.

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Acknowledgments

Conacyt (Grants INFRA-2013-01-204586) and Moshinsky Foundation supported the work in Mérida. The CGSTIC (Xiuhcóatl) at Cinvestav is acknowledged for allocation of computational resources. Partial funding for this work was provided by Universidad de Antioquia via “Estrategia de sostenibilidad 2015–2016.” Martin Suhm and Tobias Wassermann kindly provided Cartesian coordinates for the structures reported in their work [8]. A.V.-C. and D.M. thank Contact for the PhD fellowships.

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Authors and Affiliations

  1. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico

    Alba Vargas-Caamal, Diego Moreno, Gabriel Merino & José Luis Cabellos

  2. Instituto Tecnológico de Calkiní en el Estado de Campeche, Av. Ah-Canul s/n, Calkiní, Campeche, 24900, Mexico

    Filiberto Ortiz-Chi

  3. Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia

    Albeiro Restrepo

Authors
  1. Alba Vargas-Caamal
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  2. Filiberto Ortiz-Chi
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  3. Diego Moreno
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  4. Albeiro Restrepo
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  5. Gabriel Merino
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  6. José Luis Cabellos
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Corresponding authors

Correspondence to Gabriel Merino or José Luis Cabellos.

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Published as part of the special collection of articles derived from the XI Girona Seminar and focused on Carbon, Metal, and Carbon–Metal Clusters.

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Vargas-Caamal, A., Ortiz-Chi, F., Moreno, D. et al. The rich and complex potential energy surface of the ethanol dimer. Theor Chem Acc 134, 16 (2015). https://doi.org/10.1007/s00214-015-1615-9

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