Defining the hydrogen bond: An account (IUPAC Technical Report)

Author:

Arunan Elangannan1,Desiraju Gautam R.2,Klein Roger A.3,Sadlej Joanna4,Scheiner Steve5,Alkorta Ibon6,Clary David C.7,Crabtree Robert H.8,Dannenberg Joseph J.9,Hobza Pavel10,Kjaergaard Henrik G.11,Legon Anthony C.12,Mennucci Benedetta13,Nesbitt David J.14

Affiliation:

1. 1Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India

2. 2Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India

3. 330 Kimberley Road, Chesterton, Cambridge, CB4 1HH, UK

4. 4Department of Chemistry, Laboratory of Intermolecular Interactions, University of Warsaw, Warsaw, PL-02093, Poland

5. 5Department of Chemistry and Biochemistry, 0300 Old Main Hall, Utah State University, Logan, UT 84322, USA

6. 6Medicinal Chemistry Institute, Juan de la Cierva 3, Madrid E-28006, Spain

7. 7Department of Physical and Theoretical Chemistry, Oxford University, South Parks Road, Oxford OX1 3QZ, UK

8. 8Department of Chemistry, 225 Prospect Street, Yale University, New Haven, CT 06511-8499 USA

9. 9Department of Chemistry and Biochemistry, City University of New York, Hunter College, 695 Park Avenue, New York, NY 10065, USA

10. 10Institute of Organic and Biochemistry, Academy of Sciences of Czech Republic, Flemingovo nam 2, Praha CZ 16610, Czech Republic

11. 11Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark

12. 12School of Chemistry, University of Bristol, Bristol BS8 1TS, UK

13. 13Department of Chemistry, University of Pisa, Via Risorgimento 35 Pisa 1-56125, Italy

14. 14Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309, USA

Abstract

The term “hydrogen bond” has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists, and material scientists, there has been a continual debate about what this term means. This debate has intensified following some important experimental results, especially in the last decade, which questioned the basis of the traditional view on hydrogen bonding. Most important among them are the direct experimental evidence for a partial covalent nature and the observation of a blue-shift in stretching frequency following XH···Y hydrogen bond formation (XH being the hydrogen bond donor and Y being the hydrogen bond acceptor). Considering the recent experimental and theoretical advances, we have proposed a new definition of the hydrogen bond, which emphasizes the need for evidence. A list of criteria has been provided, and these can be used as evidence for the hydrogen bond formation. This list is followed by some characteristics that are observed in typical hydrogen-bonding environments.

Publisher

Walter de Gruyter GmbH

Subject

General Chemical Engineering,General Chemistry

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