Defining the hydrogen bond: an account

Arunan, Elangannan ; Desiraju, Gautam R. ; Klein, Roger A. ; Sadlej, Joanna ; Scheiner, Steve ; Alkorta, Ibon ; Clary, David C. ; Crabtree, Robert H. ; Dannenberg, Joseph J. ; Hobza, Pavel ; Kjaergaard, Henrik G. ; Legon, Anthony C. ; Mennucci, Benedetta ; Nesbitt, David J. (2011) Defining the hydrogen bond: an account IUPAC Technical Report, 83 (8). pp. 1619-1636. ISSN 0033-4545

Full text not available from this repository.

Official URL:

Related URL:


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 X-H···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.

Item Type:Article
Source:Copyright of this article belongs to International Union of Pure and Applied Chemistry.
Keywords:Bonding; Electrostatic Interactions; Hydrogen Bonding; IUPAC Physical and Biophysical Chemistry Division; Molecular Interactions; Noncovalent Interactions
ID Code:84559
Deposited On:27 Feb 2012 03:47
Last Modified:10 Jul 2012 04:47

Repository Staff Only: item control page