Abstract
The factors responsible for the enhancement of the halogen bond by an adjacent hydrogen bond have been quantitatively explored by means of state-of-the-art computational methods. It is found that the strength of a halogen bond is enhanced by ca. 3 kcal/mol when the halogen donor simultaneously operates as a halogen bond donor and a hydrogen bond acceptor. This enhancement is the result of both stronger electrostatic and orbital interactions between the XB donor and the XB acceptor, which indicates a significant degree of covalency in these halogen bonds. In addition, the halogen bond strength can be easily tuned by modifying the electron density of the aryl group of the XB donor as well as the acidity of the hydrogen atoms responsible for the hydrogen bond.
Highlights
IntroductionVery little is known about the nature of this hydrogen bond-enhanced halogen bond phenomenon, i.e., the actual factors responsible for the enhancement of the halogen bond strength, due to the occurrence of an adjacent hydrogen bond
Similar values were found for related systems where the aryl group in 1·Cl− was replaced by a cationic pyridinium moiety as well as complexes with different halides (F−, Cl−, Br− or I− ) as Despite that, very little is known about the nature of this hydrogen bond-enhanced halogen bond phenomenon, i.e., the actual factors responsible for the enhancement of the halogen bond strength, due to the occurrence of an adjacent hydrogen bond
Very little is known about the nature of this hydrogen bond‐enhanced halogen bond phenomenon, i.e., the actual factors responsible for the enhancement of the halogen bond strength, due to the occurrence of an adjacent hydrogen bond
Summary
Very little is known about the nature of this hydrogen bond-enhanced halogen bond phenomenon, i.e., the actual factors responsible for the enhancement of the halogen bond strength, due to the occurrence of an adjacent hydrogen bond For this reason, we decided to apply state-of-the-art computational methods to quantitatively understand the nature of this HBeXB effect.
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