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RgBF2(+) complexes (Rg = Ar, Kr, and Xe): the cations with large stabilities
Zhi Lv1, Guang-Hui Chen, Dan Li
1Department of Chemistry, Shantou University, Guangdong, People's Republic of China.
The Journal of Chemical Physics
|April 26, 2011
Summary
This study theoretically investigated rare gas boron difluoride cations, [Rg, B, 2F](+). Results show RgBF(2)(+) cations are thermodynamically and kinetically stable, suggesting potential for experimental synthesis.
Area of Science:
- Theoretical Chemistry
- Computational Chemistry
- Quantum Chemistry
Background:
- Rare gas compounds are of significant interest in chemistry.
- Understanding the stability and bonding of novel rare gas containing ions is crucial.
Purpose of the Study:
- To theoretically investigate the stability and structure of rare gas containing cations with the general formula [Rg, B, 2F](+).
- To determine the energetic landscape and bonding characteristics of these novel species.
Main Methods:
- High-level theoretical calculations including second-order Mo̸ller-Plesset perturbation, coupled cluster, and complete active space self-consistent field methods.
- Utilized correlation-consistent basis sets and effective core potentials.
- Employed natural bond orbital and atoms-in-molecules calculations for bonding analysis.
Main Results:
- Two stable isomers, RgBF(2)(+) (Ar, Kr, Xe) and linear FRgBF(+) (Kr, Xe), were identified.
- RgBF(2)(+) cations were found to be global minima and thermodynamically/kinetically stable.
- Linear FRgBF(+) cations are metastable, with significant interconversion barriers and no dissociation transition states.
Conclusions:
- RgBF(2)(+) cations (Rg = Ar, Kr, Xe) are predicted to be stable and isolable species.
- Linear FRgBF(+) cations (Rg = Kr, Xe) are metastable.
- The bonding in RgBF(2)(+) is primarily electrostatic (ion-induced dipole), while in linear FRgBF(+) it is covalent.
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