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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Spacer separated donor-acceptor complexes [D→C6F4→BF3] (D = Xe, CO, N2) and the dication [Xe→C6F4←Xe]2+. A
Catharina Goedecke1, René Sitt, Gernot Frenking
1Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerweinstrasse, D-35043 Marburg, Germany.
Inorganic Chemistry
|October 17, 2012
Summary
New spacer-separated donor-acceptor complexes, like [Xe→C(6)F(4)→BF(3)], exhibit strong binding interactions. Some complexes are thermodynamically stable, suggesting a new class of molecules with potential applications.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Investigating novel molecular architectures with strong donor-acceptor interactions is crucial for developing new materials.
- Understanding the nature and strength of bonding in complexes involving molecules like boron trifluoride (BF(3)) and fluorinated benzene derivatives is of significant interest.
Purpose of the Study:
- To computationally investigate the electronic structure and bonding characteristics of novel donor-acceptor complexes.
- To explore the potential for strong interactions in spacer-separated donor-acceptor systems, specifically [D→C(6)F(4)→BF(3)] and [Xe→C(6)F(4)←Xe](2+).
Main Methods:
- Employed quantum chemical calculations, including Density Functional Theory (DFT) at the BP86/TZ2P+ level.
- Utilized ab initio calculations at the MP2/def2-TZVPP level for high-accuracy electronic structure analysis.
- Performed energy decomposition analysis to quantify interaction strengths.
Main Results:
- Predicted strong donor-acceptor interactions within the [D→C(6)F(4)→BF(3)] complexes, with calculated interaction energies significantly exceeding those of simple D→BF(3) complexes.
- Donor-acceptor bond lengths are shorter than typical, indicating robust binding.
- The xenon complex [Xe→C(6)F(4)→BF(3)] is predicted to be metastable, while CO and N(2) analogues are thermodynamically stable.
Conclusions:
- The studied adducts represent a novel class of spacer-separated donor-acceptor complexes [D→S→A].
- These complexes exhibit significantly stronger interactions compared to direct donor-acceptor bonds.
- The stability of CO and N(2) complexes suggests potential for synthesis and application.
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