30 Kimberley Road

Cambridge, United Kingdom

30 Kimberley Road

Cambridge, United Kingdom

Time filter

Source Type

Arunan E.,Indian Institute of Science | Desiraju G.R.,Indian Institute of Science | Klein R.A.,30 Kimberley Road | Sadlej J.,University of Warsaw | And 10 more authors.
Pure and Applied Chemistry | Year: 2011

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. © 2011 IUPAC.


Arunan E.,Indian Institute of Science | Desiraju G.R.,Indian Institute of Science | Klein R.A.,30 Kimberley Road | Sadlej J.,University of Warsaw | And 10 more authors.
Pure and Applied Chemistry | Year: 2011

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. © 2011 IUPAC.


Weinhold F.,University of Wisconsin - Madison | Klein R.A.,30 Kimberley Road
Angewandte Chemie - International Edition | Year: 2014

Ab initio and hybrid density functional techniques were employed to characterize a surprising new class of H-bonded complexes between ions of like charge. Representative H-bonded complexes of both anion-anion and cation-cation type exhibit appreciable kinetic stability and the characteristic theoretical, structural, and spectroscopic signatures of hydrogen bonding, despite the powerful opposition of Coulomb electrostatic forces. All such "anti-electrostatic" H-bond (AEHB) species confirm the dominance of resonance-type covalency ("charge transfer") interactions over the inessential (secondary or opposing) "ionic" or "dipole-dipole" forces that are often presumed to be essential for numerical modeling or conceptual explanation of the H-bonding phenomenon. Challenging doctrine: New types of anion-anion or cation-cation H-bonded complexes are described that exhibit robust kinetic stability and the typical theoretical (resonance-type nO-σ∗OH), structural, and spectroscopic signatures of hydrogen bonding, despite the opposing influence of Coulomb electrostatic forces that are sometimes considered essential to H-bond formation. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.


Weinhold F.,University of Wisconsin - Madison | Klein R.A.,30 Kimberley Road
Molecular Physics | Year: 2012

The maturity of a science can be measured in terms of successively improved operational definitions of its terms of reference. From this perspective, the science of hydrogen bonding remains in a somewhat immature and unsettled state, reflecting current uncertainties in empirical diagnosis, theoretical origin, and formal definition of this important phenomenon. Authentic progress in the H-bonding sciences should therefore be accompanied by efforts to formulate improved quantitative criteria for identifying, characterizing, and delimiting the H-bonding phenomenon, consistent with best current understanding. The present paper proposes such criteria in a form that better summarizes current understanding of H-bonding and allows progressive refinements of its definition as improved theoretical and experimental methods become available. © 2012 Taylor & Francis.

Loading 30 Kimberley Road collaborators
Loading 30 Kimberley Road collaborators