Quantitative Classification of Covalent and Noncovalent H-Bonds

The covalent nature of interactions within various hydrogen bonded molecular aggregates has been characterized by the two entirely different computational methods:  Bader analysis of the electron density and variation-perturbation partitioning of the intermolecular interaction energy. Analysis of 34...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2006-04, Vol.110 (13), p.6444-6446
Main Authors: Grabowski, Sławomir J, Sokalski, W. Andrzej, Dyguda, Edyta, Leszczyński, Jerzy
Format: Article
Language:English
Subjects:
Hydrogen Bonding
Models, Chemical
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Summary:The covalent nature of interactions within various hydrogen bonded molecular aggregates has been characterized by the two entirely different computational methods:  Bader analysis of the electron density and variation-perturbation partitioning of the intermolecular interaction energy. Analysis of 34 complexes representing different types of hydrogen bonds indicates that the proton-acceptor distance ∼1.8 Å and the ratio of delocalization and electrostatic terms ∼0.45 constitutes approximately a borderline between covalent and noncovalent hydrogen bonds. The latter ratio could be used to characterize quantitatively the degree of the covalent nature of transition state interactions with active site residues, a quantity essential for an enzyme catalytic activity.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp0600817