The Nature of the Hydrogen Bond

Outline of a Comprehensive Hydrogen Bond Theory

Gastone Gilli, Paola Gilli (Autoren)

Buch | Softcover

336 Seiten

2013
Oxford University Press (Verlag)
978-0-19-967347-6 (ISBN)

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This book defines, for the first time, the rules for predicting H-bond energies and geometries from the properties of the interacting molecules. This new knowledge is used to investigate the molecular mechanisms in systems relevant to chemistry, biochemistry, pharmacology, crystallography, and material sciences.

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 1 to 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 three distinct 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.

Professor Gastone Gilli Full Professor of Physical Chemistry and Director of the Centre for Structural Diffractometry University of Ferrara, Italy Dr Paola Gilli Researcher of Physical Chemistry University of Ferrara, Italy

Introduction ; 1. A century of hydrogen bond (H-bond) ; 2. Generalities, definitions and preliminary classification ; 3. Modelling the H-bond by crystallographic methods ; 4. Modelling the H-bond by thermodynamic methods ; 5. The empirical laws governing the H-bond: A summary ; 6. Outline of a novel transition-state H-bond theory (TSHBT) ; 7. The strength of the H-bond: Definitions and thermodynamics ; 8. The role of strong H-bonds in nature: A gallery of functional H-bonds ; References

Reihe/Serie	International Union of Crystallography Monographs on Crystallography ; 23
Zusatzinfo	120 b/w line illustrations and 6 page colour plate section
Verlagsort	Oxford
Sprache	englisch
Maße	157 x 234 mm
Gewicht	608 g
Themenwelt	Medizin / Pharmazie ► Medizinische Fachgebiete ► Pharmakologie / Pharmakotherapie
	Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie
	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Geowissenschaften ► Mineralogie / Paläontologie
	Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
	Technik ► Maschinenbau
ISBN-10	0-19-967347-0 / 0199673470
ISBN-13	978-0-19-967347-6 / 9780199673476
Zustand	Neuware