Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 16, Pages 3164-3170Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b01508
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Funding
- National Natural Science Foundation of China [21573077, 21103053, 51373055]
- National Program on Key Basic Research Project [2012CB932900]
- Fundamental Research Funds for the Central Universities (SCUT)
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Halogen bonding with high specificity and directionality in the geometry has proven to be an important type of noncovalent interaction to fabricate and control 2D molecular architectures on surfaces. Herein, we first report how the orientation of the ester substituent for thienophenanthrene derivatives (5,10-DBTD and 5,10-DITD) affects positive charge distribution of halogens by density functional theory, thus determining the formation of an intermolecular halogen bond and different self-assembled patterns by scanning tunneling microscopy. The system presented here mainly includes heterohalogen X center dot center dot center dot O=C and X center dot center dot center dot S halogen bonds, H center dot center dot center dot Br and H center dot center dot center dot O hydrogen bonds, and I center dot center dot center dot I interaction, where the directionality and strength of such weak bonds determine the molecular arrangement by varying the halogen substituent. This study provides a detailed understanding of the role of ester orientation, concentration, and solvent effects on the formation of halogen bonds and proves relevant for identification of multiple halogen bonding in supramolecular chemistry.
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