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The Nature of the Hydrogen BondOutline of a Comprehensive Hydrogen Bond Theory$
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Gastone Gilli and Paola Gilli

Print publication date: 2009

Print ISBN-13: 9780199558964

Published to Oxford Scholarship Online: September 2009

DOI: 10.1093/acprof:oso/9780199558964.001.0001

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MODELLING THE H-BOND BY CRYSTALLOGRAPHIC METHODS

MODELLING THE H-BOND BY CRYSTALLOGRAPHIC METHODS

Chapter:
(p.65) 3 MODELLING THE H-BOND BY CRYSTALLOGRAPHIC METHODS
Source:
The Nature of the Hydrogen Bond
Author(s):

Gastone Gilli

Paola Gilli

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199558964.003.0004

Crystallographic databases collect some 300,000 structures, tens of thousands including one or more H-bonds. This impressive archive take in all varieties of inter- and intra-molecular H-bonds of any strength made by all possible atoms and can be asked any question on the H-bond nature provided we know how to do it. This chapter selects appropriate methods (crystal-structure correlations, Pauling's bond number, bond-number conservation, and Lippincott and Schroeder's method) and applies them to large sets of structural data representative of the most important H-bond classes. Particular attention is paid to strong O-H···O, N-H···N, and N-H···O/O-H···N resonance-assisted H-bonds (RAHBs) and their interpretation by different theoretical models. Three other classes of strong charge-assisted H-bonds (CAHBs) are identified and the H-bond classification is completed in six classes (the chemical leitmotifs). Results are interpreted in terms of electrostatic-covalent H-bond model (ECHBM) and PA/pKa equalization principle. A general equation linking H-bond energies and geometries is attempted.

Keywords:   crystal databases, structure correlations, bond-number conservation, Lippincott & Schroeder method, chemical leitmotifs, RAHB, CAHB, PAHB, OHB, ECHBM

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