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Updated: Mar 30, 2026
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Polar flattening and the strength of halogen bonding
Robert Sedlak1,2, Michal H Kolář1,3, Pavel Hobza1,2
1Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , 166 10 Prague 6, Czech Republic.
Abstract:
The effect of polar flattening on the stability of 32 halogen-bonded complexes was investigated by utilizing CCSD(T)/CBS, DFT, and DFT-SAPT/CBS methods. It is shown that the value of polar flattening increases with the decreasing value of studied isodensity. For the complexes investigated, the polar flattening based on the isodensity of 0.001 au reaches 0.2-0.3 Å and 10-15% in absolute and relative values, respectively. These geometrical changes induce differences in the stabilization energy up to 20%.
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