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Related Concept Videos

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Crystal Field Theory
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CFT focuses on...
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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water
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Controlling supramolecular assembly using electronic effects.

Christer B Aakeröy1, Kanishka Epa

  • 1Department of Chemistry, Kansas State University, Manhattan, KS, 66506, USA, aakeroy@k-state.edu.

Topics in Current Chemistry
|May 27, 2011
PubMed
Summary

Understanding hydrogen bonds in supramolecular chemistry and crystal engineering is possible through thermodynamic assessment. Molecular electrostatic potential surfaces guide the synthesis of co-crystals with desired structures.

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Area of Science:

  • Supramolecular Chemistry
  • Crystal Engineering
  • Chemical Thermodynamics

Background:

  • Hydrogen bonds are crucial in supramolecular chemistry and crystal engineering.
  • Predicting hydrogen-bond strength and directionality across different functional groups is challenging.
  • Existing methods like pKa values have limitations in comparing diverse chemical moieties.

Purpose of the Study:

  • To develop a semiquantitative thermodynamic assessment for understanding hydrogen-bond balance.
  • To integrate theoretical and experimental approaches for molecular recognition.
  • To guide the synthesis of co-crystals with predictable structures.

Main Methods:

  • Systematic structural studies using custom-designed probe molecules.
  • Application of semiquantitative thermodynamic assessment.
  • Integration of theoretical and experimental views of solution-based molecular recognition.
  • Utilizing molecular electrostatic potential surfaces.

Main Results:

  • A thermodynamic assessment framework successfully explains and guides hydrogen-bond balance.
  • Molecular electrostatic potential surfaces provide reliable guidance for synthesis, overcoming pKa limitations.
  • Successful synthesis of binary and ternary co-crystals with targeted connectivity and dimensionality.

Conclusions:

  • Hydrogen-bond balance in crystal engineering can be effectively managed using thermodynamic principles.
  • Molecular electrostatic potential surfaces are valuable tools for designing co-crystal architectures.
  • This approach offers a pathway for rational design in supramolecular chemistry.