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Updated: Sep 11, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Investigating halogen bonds in substituted graphitic carbon nitride through vibrational spectroscopy
Daniel P Devore1, Thomas L Ellington1, Kevin L Shuford1
1Department of Chemistry and Biochemistry, Baylor University, One Bear Place #97348, Waco, TX 76798-7348, USA. kevin_shuford@baylor.edu.
None:
The graphitic carbon nitride (g-C3N4) triazine backbone was substituted with OH, SH, and PH2 substituents to examine its potential for halogen bonding applications. A series of four halogen bond (XB) donors were systematically complexed with substituted triazine units in a series of 1 : 1, 2 : 1, and 3 : 1 XB donor : acceptor complexes for comparison studies. These XB acceptor units offered stabilizing hydrogen bonding sites in addition to the halogen bonding sites, depending upon the position the XB donor bonded to the acceptor. The addition of one XB donor to each acceptor in the 1 : 1 and 2 : 1 XB complexes was shown to have ≥90% additivity to the binding energies. Local mode analysis was performed for further comparison of the halogen and hydrogen bonds formed, concluding that these interactions are XB dominated with supportive hydrogen bond interactions.
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