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

Elangannan Arunan; Gautam R. Desiraju; Roger A. Klein; Joanna Sadej; Steve Scheiner; Ibon Alkorta; David C. Clary; Robert H. Crabtree; Joseph J. Dannenberg; Pavel Hobza; Henrik Grum Kjærgaard; Anthony C. Legon; Benedetta Mennucci; David J. Nesbitt

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

Elangannan Arunan, Gautam R. Desiraju, Roger A. Klein, Joanna Sadej, Steve Scheiner, Ibon Alkorta, David C. Clary, Robert H. Crabtree, Joseph J. Dannenberg, Pavel Hobza, Henrik Grum Kjærgaard, Anthony C. Legon, Benedetta Mennucci, David J. Nesbitt

Department of Chemistry

679 Citations (Scopus)

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 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.

Original language	English
Journal	Pure and Applied Chemistry
Volume	83
Pages (from-to)	1619–1636
ISSN	0033-4545
Publication status	Published - 2011

Cite this

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title = "Defining the hydrogen bond: An account (IUPAC Technical Report)",

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 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.",

author = "Elangannan Arunan and Desiraju, {Gautam R.} and Klein, {Roger A.} and Joanna Sadej and Steve Scheiner and Ibon Alkorta and Clary, {David C.} and Crabtree, {Robert H.} and Dannenberg, {Joseph J.} and Pavel Hobza and Kj{\ae}rgaard, {Henrik Grum} and Legon, {Anthony C.} and Benedetta Mennucci and Nesbitt, {David J.}",

year = "2011",

language = "English",

volume = "83",

pages = "1619–1636",

journal = "Pure and Applied Chemistry",

issn = "0033-4545",

publisher = "Walterde Gruyter GmbH",

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TY - JOUR

T1 - Defining the hydrogen bond: An account (IUPAC Technical Report)

AU - Arunan, Elangannan

AU - Desiraju, Gautam R.

AU - Klein, Roger A.

AU - Sadej, Joanna

AU - Scheiner, Steve

AU - Alkorta, Ibon

AU - Clary, David C.

AU - Crabtree, Robert H.

AU - Dannenberg, Joseph J.

AU - Hobza, Pavel

AU - Kjærgaard, Henrik Grum

AU - Legon, Anthony C.

AU - Mennucci, Benedetta

AU - Nesbitt, David J.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

M3 - Journal article

SN - 0033-4545

VL - 83

SP - 1619

EP - 1636

JO - Pure and Applied Chemistry

JF - Pure and Applied Chemistry

ER -

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

Abstract

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