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Probing the Interplay of Pauli Repulsion, Electrostatics, Dispersion and Charge Transfer in Halogen Bonding with Energy Decomposition Analysis

The halogen bond is a class of non-covalent interaction that has attracted considerable attention recently. A widespread theory for describing them is the sigma-hole concept, which predicts that the strength of the interaction is proportional to the size of the sigma-hole, a region of positive electrostatic

Autoren:   Jonathan Thirman; Elric Engelage; Stefan Huber; Martin Head-Gordon
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C7CP06959F
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