Size-dependent conformational change in halogen-π interaction: from benzene to graphene

Diatomic halogen molecules X (X = Cl/Br) favor the edge-to-face conformation on benzene with significant electrostatic interaction via halogen bonding. In contrast, they favor the stacked conformation on graphene with negligible electrostatic interaction. As the aromatic ring expands, the inner faci...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2017-06, Vol.53 (45), p.6140-6143
Main Authors: Kim, Dong Yeon, Madridejos, Jenica Marie L, Ha, Miran, Kim, Jun-Hyeong, Yang, David ChangMo, Baig, Chunggi, Kim, Kwang S
Format: Article
Language:English
Subjects:
Aromatic compounds
Benzene
Chemical bonds
Compatibility
Electrostatics
Facial
Graphene
Halogens
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Summary:Diatomic halogen molecules X (X = Cl/Br) favor the edge-to-face conformation on benzene with significant electrostatic interaction via halogen bonding. In contrast, they favor the stacked conformation on graphene with negligible electrostatic interaction. As the aromatic ring expands, the inner facial side becomes almost electrostatically neutral. On coronene, the two conformations are compatible.
ISSN:1359-7345
1364-548X
DOI:10.1039/c7cc03116e