Destabilization of the halogen bond in complexes of protonated NCX (X=F, Cl, Br) molecules

Publication Year
2014

Type

Journal Article
Abstract

A computational study of model NCX (X=F, Cl, Br) species found that protonation at the N end leads to significant changes in their halogen bonding characteristics. The positive potential on the surface of X is substantially increased by the attached proton, which leads to more stable complexes in some instances. On the other hand, the halogen bond was completely destabilized in some complexes, particularly those containing the NCF subunit.

Journal
Chemical Physics Letters
Volume
603
Pages
37-40
ISSN Number
0009-2614