A MP2/6-311+ +G(d,p) study of NCX (X = F, Cl, Br) has shown that it is possible to attach an electrophile (H+, Be2+) to the positive halogen X surface of NCX. The stability and properties of model halogen-bonded and π-hole carbon-bonded NCX/H2O complexes were found to be significantly affected by H+ or Be2+ cationic attachment at the N atom. The halogen-bonded complexes are destabilised by binding at the N, while an attached proton enhances the binding in the π-hole bonded dimers. For the attached Be2+, an unusual complex was obtained with the NCF subunit, whereas the complexes containing Cl and Br were destabilised by the interaction.
All Science Journal Classification (ASJC) codes
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- cationic attachment
- halogen bond