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Baig, Chunggi
Theoretical and Computational study of Polymers & Nanomaterials Lab
Research Interests
  • Multiscale simulation, polymer rheology, nonequilibrium molecular dynamics/monte carlo

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

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Title
Size-dependent conformational change in halogen-pi interaction: from benzene to graphene
Author
Kim, Dong YeonMadridejos, Jenica Marie L.Ha, MiranKim, Jun-HyeongYang, David ChangMoBaig, ChunggiKim, Kwang S.
Issue Date
201706
Publisher
ROYAL SOC CHEMISTRY
Citation
CHEMICAL COMMUNICATIONS, v.53, no.45, pp.6140 - 6143
Abstract
Diatomic halogen molecules X-2 (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.
URI
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DOI
http://dx.doi.org/10.1039/c7cc03116e
ISSN
1359-7345
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