Interplay between Halogen Bonds and Aromatic π Interactions: A Combined Theoretical and Crystallogra

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  Mutual Influence between halogen bonds and aromatic π interactions, such as ion-π,lone pair-π,π-π stacking and X-π interactions, were systematically investigated by means of correlated an initio and density functional theory calculations.Cooperative or diminutive effects are observed when halogen bonds and aromatic interactions coexist in the same complexes, which can be rationalized by the direction of charge transfer for the interactions.Particularly, a survey of the Cambridge Structural Database (CSD) was undertaken to provide experimental evidence of the combination of the interactions.
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