Electrostatic Properties of Halogen Bonds

It is well known that a covalently bonded halogen atoms can act as electron acceptors and interact with electron donor species. This type of noncovalent interaction is usually called halogen bond [۱]. Halogen bonds have attracted immense attentions in recent years, because of their importance in different fields of chemistry and biochemistry. In addition, the fact that halogens usually have negative partial charges (due to their high electronegativity), makes these negative-negative interactions more interesting for theoretical chemists. The nature of halogen bonds is still the objective of many researches [۱,۲]. Eskandari and Jalali studied halogen bonds by focusing on electrostatic properties of halogen atoms [۳]. They showed that electric quadruples of halogen atoms are mainly responsible for their attractive interactions with negatively charged atoms. The main objective of this work is to investigate the cooperativity and anti-cooperativity effects on the electrostatic properties of the halogen atoms.

کلیدواژه ها:

Halogen bond ، Cooperativity ، QTAIM ، Atomic multipole