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Highly Polar Insertion Complexes with Focused IR Spectra and Internal Field-Inhibited Isomerization
Mason Sullivan1, Fedor Y Naumkin1
1Faculty of Science, Ontario Tech University/UOIT, Oshawa, ON, L1G 0C5, Canada.
Chempluschem
|November 6, 2020
Summary
Stable complexes of benzene trioxide and alkali halide diatoms form via attachment or trapping. Insertion complexes exhibit unique IR spectra, aiding experimental detection and revealing inhibited isomerization due to reduced polarity.
Area of Science:
- Computational Chemistry
- Physical Chemistry
- Spectroscopy
Background:
- Investigating the interactions between polar molecules and ionic species is crucial for understanding chemical processes.
- Benzene trioxide and alkali halide diatoms represent model systems for studying complex formation.
- Previous studies have explored various molecular complexes, but the specific dynamics of benzene trioxide with alkali halides remain less understood.
Purpose of the Study:
- To predict and analyze stable conformers of benzene trioxide-alkali halide diatom complexes.
- To identify low-energy formation pathways for insertion complexes.
- To investigate the influence of complexation on molecular properties and isomerization dynamics.
Main Methods:
- Quantum chemical calculations were employed to model potential energy surfaces and molecular structures.
- Analysis of charge distribution, polarity, and vibrational frequencies (IR spectra) was performed.
- Computational methods were used to study isomerization pathways and energy barriers.
Main Results:
- Stable conformers, including attached and ion-pair-trapped insertion complexes, were identified.
- Low- and no-barrier formation routes for insertion complexes were determined.
- Calculated IR spectra show a distinct feature for the insertion complex, facilitating experimental detection, and reveal inhibited isomerization due to reduced polarity.
Conclusions:
- Benzene trioxide can form stable complexes with alkali halide diatoms through attachment or insertion.
- The IR spectrum serves as a reliable indicator for identifying insertion complexes and their subsequent isomerization.
- Complexation significantly impacts the isomerization dynamics of benzene trioxide, demonstrating an inhibition effect.
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