Revealing halogen bonding interactions with anomeric systems: An ab initio quantum chemical studies
The role of anomeric effect on halogen bonding has been examined. Tetrahydro-1,3-oxazine and FBr, BrCl and BrI have been considered in this study. The axial oxygen lone pair is more available for the interaction with halogen atom. The role of substituents attached with the halogen atoms has also been evaluated.
halogen bonding anomeric effect interhalogen compounds postharteefock ab initio methods energy decomposition analysis