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- Title
Theoretical investigations of the H···π and X (X = F, Cl, Br, I)···π complexes between hypohalous acids and benzene.
- Authors
Zhao, Qiang; Feng, Dacheng; Sun, Youmin; Hao, Jingcheng; Cai, Zhengting
- Abstract
The H··· π and X (X = F, Cl, Br, I)··· π interactions between hypohalous acids and benzene are investigated at the MP2/6-311++G(2d,2p) level. Four hydrogen-bonded and three halogen-bonded complexes were obtained. Ab initio calculations indicate that the X···π interaction between HOX and CH is mainly electrostatically driven, and there is nearly an equal contribution from both electrostatic and dispersive energies in the case of XOH-CH complexes. Natural bond orbital (NBO) analysis reveals that there exists charge transfer from benzene to hypohalous acids. Atom in molecules (AIM) analysis locates bond critical points (BCP) linking the hydrogen or halogen atom and carbon atom in benzene.
- Subjects
BENZENE; AROMATIC compounds; MATHEMATICAL complexes; ION exchange (Chemistry); EXCHANGE reactions
- Publication
Journal of Molecular Modeling, 2011, Vol 17, Issue 8, p1935
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-010-0906-2