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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Correlations between computation and experimental thermodynamics of halogen bonding
Michael G Chudzinski1, Mark S Taylor
1Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, Ontario M5S 3H6, Canada.
The Journal of Organic Chemistry
|March 22, 2012
Summary
This study correlates experimental halogen bond data with computational results. Specific DFT functionals accurately predict interaction energies, aiding noncovalent interaction research.
Area of Science:
- Physical Chemistry
- Computational Chemistry
Background:
- Noncovalent halogen bonding is crucial in molecular interactions.
- Accurate prediction of halogen bond strength is essential for understanding chemical systems.
Purpose of the Study:
- To investigate correlations between experimental thermodynamic data and calculated gas-phase interaction energies for halogen bonds.
- To evaluate the performance of various Density Functional Theory (DFT) functionals in modeling these interactions.
Main Methods:
- Experimental free energies of interaction were compiled for diverse iodo-compound donors and Lewis base acceptors in different solvents (alkanes, CCl4).
- Gas-phase adiabatic energies of halogen bonding were calculated using 22 DFT exchange-correlation functionals with MP2/6-31+G(d,p) optimized geometries.
Main Results:
- Outstanding linear correlations were observed between experimental data and calculated energies for specific DFT functionals.
- The B97-1, B97-2, and B98 DFT functional families showed particularly high accuracy.
Conclusions:
- Certain DFT functionals can reliably predict the strength of halogen bonding interactions.
- This work provides a valuable assessment of computational methods for studying noncovalent interactions.
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