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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
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Solvent-Driven Structural Changes in Anion-π Complexes.
Dong Young Kim1, N Jiten Singh1, Jung Woo Lee1
1Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
Journal of Chemical Theory and Computation
|December 5, 2015
Summary
Anion-π interactions between halide ions and triazine differ in gas phase versus crystal structures. Solvation drives structural changes, explaining common crystal configurations of these novel interactions.
Area of Science:
- Computational Chemistry
- Supramolecular Chemistry
- Chemical Physics
Background:
- Anion-π interactions represent a novel class of non-covalent interactions.
- Gas-phase structures of halide-π complexes often diverge from their observed crystal structures.
- Understanding these structural discrepancies is crucial for predicting molecular assembly.
Purpose of the Study:
- To investigate the structural evolution of F(-)/Cl(-)-triazine complexes upon increasing solvent (water/acetonitrile) molecules.
- To elucidate the transition from gas-phase structures to solvent-influenced configurations.
- To explain the prevalence of specific anion-π complex types in crystal structures.
Main Methods:
- Computational modeling to simulate complexation.
- Systematic variation of solvent molecule count (1-4) around halide-triazine complexes.
- Analysis of energy landscapes to determine stable structural motifs.
Main Results:
- Gas-phase lowest-energy structures for F(-)-triazine (covalent) and Cl(-)-triazine (hydrogen-bonding) were identified.
- Increasing solvent molecules induced a structural shift towards solvent-mediated or displaced anion-π complexes.
- The study identified specific orientations and solvent effects leading to common crystal structures.
Conclusions:
- Solvation plays a critical role in dictating the final structure of anion-π complexes.
- The transition from gas-phase to condensed-phase structures is driven by solvent interactions.
- This work provides a mechanistic explanation for the observed prevalence of (displaced) anion-π complexes in crystals.
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