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Updated: Jun 26, 2026
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Strong interactions between carbones and halogen atomic centers
Shunhua Li1, Hangyu Zhou1, Qingzhong Li1
1The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University Yantai 264005 P. R. China lqz@ytu.edu.cn.
Chemical Science
|June 25, 2026
Summary
Carbone compounds act as strong electron donors, forming potent bonds with halogen Lewis acids. Binding strength varies, with some interactions showing reversed halogen dependence compared to typical halogen bonds.
Area of Science:
- Quantum chemistry
- Inorganic chemistry
Background:
- Carbone compounds feature a divalent carbon atom with two lone pairs.
- These compounds exhibit unique electronic properties due to their electronic structure.
Purpose of the Study:
- To investigate the electron-donating capabilities of carbone centers.
- To analyze the binding interactions between carbone compounds and halogen-containing Lewis acids.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- 29 different halogen-containing Lewis acids were paired with carbone compounds.
Main Results:
- Strong binding interactions were observed, comparable to ammonia Lewis bases.
- Binding energies ranged significantly, up to 40 kcal mol⁻¹.
- Weak interactions mirrored conventional halogen bonds (Cl < Br < I), while strong interactions showed reversed halogen dependence (Cl > Br > I) with significant halogen atom transfer.
Conclusions:
- Carbone centers are effective electron donors, forming strong dative bonds.
- The nature of the Lewis acid dictates the binding strength and halogen atom transfer.
- Reversed halogen dependence in strong interactions highlights unique bonding characteristics.
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