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Molecular mechanical perspective on halogen bonding

✍ Scribed by Mahmoud A. A. Ibrahim

Book ID
118790002
Publisher
Springer-Verlag
Year
2012
Tongue
English
Weight
586 KB
Volume
18
Category
Article
ISSN
1610-2940

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## Abstract A halogen bond is a noncovalent bond between a halogen atom (X) and a Lewis base (Y). This type of bond is attributed to the anisotropic distribution of the charge density on the halogen atom, resulting in the formation of a positive cap (called the σ‐hole) centered on the A–X axis. The

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Halogen bonding interactions between several halogenated ion pairs and CO 2 molecules have been investigated by means of density functional theory calculations. To account for the influence of solvent environment, the implicit polarized continuum model was also employed. The bromide and iodide catio