Rotational study on the van der Waals complex 1-chloro-1,1-difluoroethane-argon

Area of Science:

• Physical Chemistry
• Molecular Spectroscopy
• Computational Chemistry

Background:

• Van der Waals complexes offer insights into non-covalent interactions.
• 1-chloro-1,1-difluoroethane is a molecule with potential for complex formation.
• Understanding these complexes aids in predicting molecular behavior.

Purpose of the Study:

• To investigate the structure of the van der Waals complex between 1-chloro-1,1-difluoroethane and argon.
• To determine the preferred conformer and its geometric parameters.
• To calculate the dissociation energy of the complex.

Main Methods:

• Pulsed jet Fourier transform microwave spectroscopy was employed.
• Rotational transitions of the complex were measured and assigned.
• Theoretical calculations were used for comparison and to predict conformers.

Main Results:

• Only the lowest energy conformer was observed and assigned.
• The argon atom is positioned near the CF2Cl group with a specific dihedral angle (∠ArCCCl = 65.2°).
• The argon-to-complex distance was determined as 3.949(2) Å, with a dissociation energy of 2.4 kJ/mol.

Conclusions:

• The study successfully characterized one conformer of the 1-chloro-1,1-difluoroethane-argon complex.
• Experimental results provide valuable data for refining molecular interaction models.
• Further studies could explore other potential conformers and complexes.