Unusual halogen-bonded complex FBrdelta+...delta+BrF and hydrogen-bonded complex FBrdelta+...delta+HF formed by interactions between two positively charged atoms of different polar molecules.
Using ab initio calculations, the authors' predicted for the first time that the halogen-bonded complex FBrdelta+...delta+BrF and hydrogen-bonded complex FBrdelta+...delta+HF formed by the interactions between two positively charged atoms of different polar molecules can be stable in gas phase. It shows that halogen bond or hydrogen bond not only exists between oppositely charged atoms but also between like-charged atoms. That the attraction arising from the special halogen bond or hydrogen bond can exceed the electrostatic repulsion between two contact positively charged atoms stabilizes the complex. Of course, from the point of view of physics they can consider the interactions in FBrdelta+...delta+BrF and FBrdelta+...delta+HF as mainly the sum of the long range molecular interactions, namely, electrostatic, induction, and dispersion with some short-range repulsion. They found that the intermolecular electron correlation contribution representing dispersion interaction plays a crucial role in the stabilities of seemingly repulsive complexes FBrdelta+...delta+BrF and FBrdelta+...delta+HF.
Wang
Fang-Fang
FF
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
Hou
Jian-Hua
JH
Li
Zhi-Ru
ZR
Wu
Di
D
Li
Ying
Y
Lu
Zhong-Yuan
ZY
Cao
Wei-Liang
WL
D001665:Binding Sites; D003198:Computer Simulation; D004735:Energy Transfer; D006219:Halogens / Q000737:chemistry*; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D008958:Models, Molecular; D055672:Static Electricity
D006219:Halogens