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Pure Appl. Chem., 2011, Vol. 83, No. 8, pp. 1637-1641

Published online 2011-07-08


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 and David J. Nesbitt14

1 Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India
2 Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India
3 30 Kimberley Road, Chesterton, Cambridge, CB4 1HH, UK
4 Department of Chemistry, Laboratory of Intermolecular Interactions, University of Warsaw, Warsaw, PL-02093, Poland
5 Department of Chemistry and Biochemistry, 0300 Old Main Hall, Utah State University, Logan, UT 84322, USA
6 Medicinal Chemistry Institute, Juan de la Cierva 3, Madrid E-28006, Spain
7 Department of Physical and Theoretical Chemistry, Oxford University, South Parks Road, Oxford OX1 3QZ, UK
8 Department of Chemistry, 225 Prospect Street, Yale University, New Haven, CT 06511-8499 USA
9 Department of Chemistry and Biochemistry, City University of New York, Hunter College, 695 Park Avenue, New York, NY 10065, USA
10 Institute of Organic and Biochemistry, Academy of Sciences of Czech Republic, Flemingovo nam 2, Praha CZ 16610, Czech Republic
11 Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
12 School of Chemistry, University of Bristol, Bristol BS8 1TS, UK
13 Department of Chemistry, University of Pisa, Via Risorgimento 35 Pisa 1-56125, Italy
14 Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309, USA

Abstract: 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.