Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 966, Issue 1-3, Pages 113-119Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2011.02.021
Keywords
H-bonding; Charge-assisted hydrogen bond; Electron density; Interaction energy; Quantum Theory of Atoms in Molecules
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Funding
- [505/721/R]
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The charge-assisted hydrogen bond (CAHB) was investigated for a set of H-bridges of N-H center dot center dot center dot Cl type. The properties of these bonds, i.e. interaction energy and electron density measured in a specific point of the bond, were represented as functions of H center dot center dot center dot Cl distance. It appears that the energy of interaction is very strongly affected by formal charges, which may be explained by the presence of efficient interaction between formal ions. Surprisingly, the electron density measured in the H-bond critical point is totally independent of the formal charges. For the given H center dot center dot center dot Cl distance the p(BCP) value is the same, no matter whether neutral molecules or oppositely charged ions interact with each other. (C) 2011 Elsevier B.V. All rights reserved.
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