The Nature of the Hydrogen Bond: Outline of a Comprehensive Hydrogen Bond Theory

Paperback | May 11, 2013

byGastone Gilli, Paola Gilli

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Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning on the ground of an inclusive compilation of experimental H-bond energies and geometries.New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to threedistinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway. Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.

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Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1to more than 30 kcal/mol without apparent rea...

Gastone Gilli is Full Professor of Physical Chemistry and Director of the Centre for Structural Diffractometry at the University of Ferrara, Italy. Dr Paola Gilli is Researcher of Physical Chemistry at the University of Ferrara, Italy.
Format:PaperbackDimensions:336 pages, 9.21 × 6.14 × 0.68 inPublished:May 11, 2013Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199673470

ISBN - 13:9780199673476

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Table of Contents

Introduction1. A century of hydrogen bond (H-bond)2. Generalities, definitions and preliminary classification3. Modelling the H-bond by crystallographic methods4. Modelling the H-bond by thermodynamic methods5. The empirical laws governing the H-bond: A summary6. Outline of a novel transition-state H-bond theory (TSHBT)7. The strength of the H-bond: Definitions and thermodynamics8. The role of strong H-bonds in nature: A gallery of functional H-bondsReferences

Editorial Reviews

"This book should be required reading for biochemists as well as for anyone who designs or interprets empirical models that need to reproduce systems where H-bonding is important. A valuable contribution to our understanding of H-bonds. The Gillis should be commended for the considerable timeand effort they must have spent on this endeavor." --Journal of the American Chemical Society