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- Baig, Chunggi
- Theoretical and Computational Study of Polymers & Nanomaterials Lab.
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Size-dependent conformational change in halogen-pi interaction: from benzene to graphene
- Author(s)
- Kim, Dong Yeon, Madridejos, Jenica Marie L., Ha, Miran, Kim, Jun-Hyeong, Yang, David ChangMo, Baig, Chunggi, Kim, Kwang S.
- Issued Date
- 2017-06
- 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.
- Publisher
- ROYAL SOC CHEMISTRY
- ISSN
- 1359-7345
- Keyword
- PARAMETERS, ENERGIES
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