Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites.


This article analyzes the interplay between X···N and X···X halogen bonds interactions in NCX···NCX···XCH3 complexes, where X=Cl and Br. To better understand the properties of these systems, the corresponding dyads were also studied. These effects are studied theoretically in terms of geometric and energetic features of the complexes, which are computed by… (More)
DOI: 10.1007/s00894-014-2101-3


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