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Cooperativity of hydrogen and halogen bond interactions

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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)

Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 5))

Abstract

The cooperativity effects in the Cl-....HCCH...HF, Cl-...ClCCH...HF and F-...ClCCH...HF complexes are analyzed here. The results show that the formation of the hydrogen and halogen bonds is ruled by the same mechanisms and that the cooperativity enhances these interactions. The MP2(full)/6-311 7++G(d,p) calculations were performed for the above triads and the corresponding sub-units; dyads linked by the hydrogen or halogen bonds and monomers. The NEDA scheme of the decomposition of the interaction energy was applied here. It was found that for the halogen bonded systems, the most important is the polarization term of the energy of interaction while for the hydrogen bonds the charge transfer interaction energy and next the electrostatic contribution. The interaction between orbitals is also analyzed here in terms of the Natural Bond Orbitals method.

Published as part of the special collection of articles derived from the 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012).

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Author information

Authors and Affiliations

  1. Faculty of Chemistry, University of the Basque Country UPV/EHU and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Euskadi, Spain

    Sławomir J. Grabowski

  2. IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Euskadi, Spain

    Sławomir J. Grabowski

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  1. Sławomir J. Grabowski
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Correspondence to Sławomir J. Grabowski .

Editor information

Editors and Affiliations

  1. Facultat de Química Dept. de Química Física & IQTCUB, Universitat de Barcelona, Barcelona, Spain

    Juan J. Novoa

  2. SRSMC, Theoret. Chemistry and Biochem. Group, University of Lorraine, Vandoeuvre-les-Nancy, France

    Manuel F. Ruiz López

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Grabowski, S.J. (2014). Cooperativity of hydrogen and halogen bond interactions. In: Novoa, J., Ruiz López, M. (eds) 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012). Highlights in Theoretical Chemistry, vol 5. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41272-1_8

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