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MODELLING THE H-BOND BY THERMODYNAMIC METHODS

Gastone Gilli and Paola Gilli

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

Published in print:
2009
Published Online:
September 2009
ISBN:
9780199558964
eISBN:
9780191720949
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199558964.003.0005
Subject:
Physics, Crystallography: Physics

Acid-base parameters of donors (D-H) and acceptors (:A) are crucial in any D-H···:A bond in view of the hypothesis that the difference ΔPA = PA(D-) - PA(:A) or ΔpKa = pKa(D-H) - pKa(A-H+) drive ... More


THE EMPIRICAL LAWS GOVERNING THE H-BOND: A SUMMARY

Gastone Gilli and Paola Gilli

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

Published in print:
2009
Published Online:
September 2009
ISBN:
9780199558964
eISBN:
9780191720949
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199558964.003.0006
Subject:
Physics, Crystallography: Physics

The analysis performed in Chapters 3 and 4 leads to formulate a number of rules which can be considered the empirical laws governing the H-bond. The first is that H-bonds are not an undifferentiated ... More


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