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Area of Science:

  • Supramolecular Chemistry
  • Computational Chemistry
  • Crystallography

Background:

  • Multifurcated chalcogen bonds, including trifurcated chalcogen bonds, are less studied than monofurcated and bifurcated types.
  • Understanding these interactions is crucial for designing novel materials and chemical systems.

Purpose of the Study:

  • To design and investigate novel trifurcated chalcogen bonds.
  • To explore the structural, energetic, and electronic properties of these bonds.
  • To synthesize and experimentally validate the designed trifurcated chalcogen bonds.

Main Methods:

  • Quantum chemical calculations were employed to study the structures, energies, and nature of trifurcated chalcogen bonds.
  • 2,1,3-benzoselenadiazole derivatives served as donors, and pyridine-2,6-dicarboxylic acid as the acceptor.
  • Crystallographic experiments were performed to synthesize and confirm the designed structures.

Main Results:

  • The study revealed that trifurcated chalcogen bonds are predominantly stabilized by electrostatic forces.
  • Electron-withdrawing substituents on the 2,1,3-benzoselenadiazole donor significantly strengthen the chalcogen bonds.
  • Computational predictions were successfully validated through experimental synthesis.

Conclusions:

  • This research provides a foundational understanding of trifurcated chalcogen bonds.
  • The findings highlight the role of electrostatic interactions and substituent effects in tuning chalcogen bond strength.
  • The successful integration of theory and experiment paves the way for future research on multifurcated chalcogen bonds.