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Chemistry - A European Journal
Article . 2006 . Peer-reviewed
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Continua of Interactions between Pairs of Atoms in Molecular Crystals

Authors: Dominiak, Paulina M.; Makal, Anna; Mallinson, Paul R.; Trzcińska, Kinga; Eilmes, Julita; Grech, Eugeniusz; Chruszcz, Maksymilian; +2 Authors

Continua of Interactions between Pairs of Atoms in Molecular Crystals

Abstract

AbstractThe electron density distributions in crystals of five previously studied DMAN complexes and five Schiff bases (two new ones) have been analysed in terms of various properties of bond critical points (BCPs) found in the pair‐wise interactions in their lattices. We analysed the continua of interactions including covalent/ionic bonds as well as hydrogen bonds and all other types of weak interactions for all pairs of interacting atoms. The charge density at BCPs and local kinetic and potential energy densities vary exponentially with internuclear distance (or other measures of separation). The parameters of the dependences appear to be characteristics of particular pairs of atom types. The Laplacian and the total (sum of kinetic and potential) energy density at BCPs show similar behaviour with the dependence being of the Morse type. The componentsλ1,λ2,λ3of the Laplacian at BCPs vary systematically with internuclear distance according to the type of atom pair. Forλ1andλ2the distribution is of the exponential type, whereasλ3does not seem to follow any simple functional form, consistent with previous theoretical findings. Analytical nonlinear dependences of Laplacian on charge density have been found. They agree reasonably well with those obtained by least square fit of the Laplacian to charge density data. There are four distinct regions of the ∇2ρBCP/ρBCPspace, generated byEBCP=0 andGBCP/ρBCP=1 conditions. Two regions clearly correspond to the shared‐shell and closed‐shell interactions and the other two to some intermediate situation.

Country
Poland
Keywords

protonation, Hydrogen Bonding, Crystallography, X-Ray, Kinetics, Energy Transfer, hydrogen bonds, charge density distributions, weak interactions, Schiff bases, Crystallization, Algorithms, Schiff Bases

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
69
Top 10%
Top 10%
Top 10%
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