Some measures for making a traditional halogen bond be chlorine-shared or ion-pair one in FCl•NH₃ complex

ABSTRACT

The Cl···N halogen bond (XB) in FCl·NH₃ is tuned from a traditional one to a chlorine-shared or an ion-pair one with three methods. The first method is to put this complex into different clusters of (FCl·NH₃)(H₂O)₆. The second method is to add solvents with different dielectric constants around this complex. The third method is to impose a proper external electric field on this complex. The traditional XB has the negative quantity [r₁(F–Cl) − r₂(Cl–N)], while the chlorine-shared and ion-pair XBs exhibit the positive r₁ − r₂, both having the ion-pair character of smaller and larger than 85%, respectively.

KEYWORDS:

• Halogen bonds
• chlorine-shared halogen bonds
• ion-pair halogen bonds
• electric fields

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant number 21573188].