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Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Weir, Ron / Stohner, Jürgen

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Definition of the hydrogen bond (IUPAC Recommendations 2011)

Elangannan Arunan1 / Gautam R. Desiraju2 / Roger A. Klein3 / Joanna Sadlej4 / Steve Scheiner5 / Ibon Alkorta6 / David C. Clary7 / Robert H. Crabtree8 / Joseph J. Dannenberg9 / Pavel Hobza10 / Henrik G. Kjaergaard11 / Anthony C. Legon12 / Benedetta Mennucci13 / David J. Nesbitt14

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Project Year: 2004, Project Code: 2004-026-2-100

Citation Information: Pure and Applied Chemistry. Volume 83, Issue 8, Pages 1637–1641, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: 10.1351/PAC-REC-10-01-02, July 2011

Publication History

Published Online:
2011-07-08

A novel definition for the hydrogen bond is recommended here. It takes into account the theoretical and experimental knowledge acquired over the past century. This definition insists on some evidence. Six criteria are listed that could be used as evidence for the presence of a hydrogen bond.

Keywords: bonding; charge transfer; hydrogen bond; IUPAC Physical and Biophysical Chemistry Division; molecular interactions; noncovalent interactions

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