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From weak to strong interactions between halogen and noble gas atoms in halonium complexes
Wiktor Zierkiewicz1, Steve Scheiner2, Mariusz Michalczyk1
1Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland. wiktor.zierkiewicz@pwr.edu.pl.
Physical Chemistry Chemical Physics : PCCP
|October 3, 2024
Summary
Halonium cations form halogen bonds with noble gas atoms, with bond strengths varying significantly. The interactions are driven by electrostatics for weaker bonds and charge transfer for stronger ones.
Area of Science:
- Inorganic Chemistry
- Physical Chemistry
- Computational Chemistry
Background:
- Halogen bonding is a non-covalent interaction involving a halogen atom.
- Noble gases were traditionally considered inert but can form weak interactions.
Purpose of the Study:
- To investigate halogen bonds between halonium cations and noble gas atoms.
- To quantify the strength and nature of these interactions.
Main Methods:
- Quantum chemical calculations were employed.
- Various halonium cation structures (X = Cl, Br, I) and noble gas atoms (Ar, Kr, Xe) were analyzed.
Main Results:
- Halogen bonds between halonium cations and noble gases were confirmed.
- Bond strengths ranged from 1 to 25 kcal mol⁻¹.
- Electrostatics dominate weaker interactions, while charge transfer becomes significant in stronger complexes.
Conclusions:
- Halonium cations can engage in tunable halogen bonding with noble gases.
- The interplay of electrostatic and charge-transfer forces dictates interaction strength.
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