Issue 29, 2016

Hydrogen bond cooperativity and anticooperativity within the water hexamer

Abstract

The hydrogen bond (HB), arguably the most important non-covalent interaction in chemistry, is getting renewed attention particularly in materials engineering. We address herein HB non-additive features by examining different structures of the water hexamer (cage, prism, book, bag and ring). To that end, we rely on the interacting quantum atoms (IQA) topological energy partition, an approach that has been successfully used to study similar effects in smaller water clusters (see Chem. – Eur. J., 19, 14304). Our IQA interaction energies, Image ID:c6cp00763e-t1.gif, are used to classify the strength of HBs in terms of the single/double character of the donor and acceptor H2O molecules involved in the interaction. The strongest hydrogen bonds on this new scale entail double donors and acceptors that show larger values of Image ID:c6cp00763e-t2.gif than those observed in homodromic cycles, paradigms of cooperative effects. Importantly, this means that besides the traditional HB anticooperativity ascribed to double acceptors and donors, the occurrence of these species is also related to HB strengthening. Overall, we hope that the results of this research will lead to a further understanding of the HB non-additivity in intramolecular and intermolecular interactions.

Graphical abstract: Hydrogen bond cooperativity and anticooperativity within the water hexamer

Article information

Article type
Paper
Submitted
02 Feb 2016
Accepted
14 Apr 2016
First published
22 Apr 2016

Phys. Chem. Chem. Phys., 2016,18, 19557-19566

Hydrogen bond cooperativity and anticooperativity within the water hexamer

J. M. Guevara-Vela, E. Romero-Montalvo, V. A. Mora Gómez, R. Chávez-Calvillo, M. García-Revilla, E. Francisco, Á. M. Pendás and T. Rocha-Rinza, Phys. Chem. Chem. Phys., 2016, 18, 19557 DOI: 10.1039/C6CP00763E

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