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Non covalent interactions stabilizing the chiral dimer of CH2ClF: a rotational study
Laura B Favero1, Assimo Maris, Sonia Melandri
1Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), Sezione di Bologna CNR, via Gobetti 101, I-40129 Bologna, Italy.
Physical Chemistry Chemical Physics : PCCP
|January 18, 2019
Summary
We studied the chlorofluoromethane dimer, revealing a chiral structure stabilized by hydrogen and halogen bonds. This research provides insights into the bonding and structure of this molecule.
Area of Science:
- Physical Chemistry
- Molecular Spectroscopy
- Supramolecular Chemistry
Background:
- Chlorofluoromethane (CH2ClF) is a molecule with industrial and environmental relevance.
- Understanding intermolecular interactions in dimers is crucial for predicting bulk properties.
- Rotational spectroscopy provides high-resolution data on molecular structure and dynamics.
Purpose of the Study:
- To investigate the structure and bonding of the chlorofluoromethane dimer using rotational spectroscopy.
- To characterize the hydrogen and halogen bonding interactions within the dimer.
- To determine the precise structural parameters and energetic properties of the dimer.
Main Methods:
- High-resolution rotational spectroscopy was employed to study three isotopologues of the chlorofluoromethane dimer.
- Analysis of rotational transitions and hyperfine structures due to chlorine nuclear quadrupole coupling.
- Determination of molecular geometry, including atomic positions and bond parameters.
Main Results:
- The most stable conformer of the chlorofluoromethane dimer was identified as chiral (C1 symmetry).
- A complex network of weak C-HCl-C and C-HF-C hydrogen bonds, along with a ClF halogen bond, was observed.
- Accurate determination of quadrupole coupling constants for 35Cl and 37Cl isotopes, providing information on chlorine atom positions.
- Estimation of the dimer's dissociation energy at 5.9 kJ mol-1.
Conclusions:
- The study elucidates the intricate intermolecular interactions governing the structure of the chlorofluoromethane dimer.
- Rotational spectroscopy proves effective in characterizing chiral complexes and weak bonding interactions.
- The findings contribute to a deeper understanding of halogenated organic compound behavior in the condensed phase.
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