Abstract
2-chlorothiophene and its van der Waals complex with argon were studied by supersonic-jet Fourier transform microwave spectroscopy. Rotational measurements of parent and the mono-substituted 37Cl, 34S and 13C isotopologues of the monomer allowed its precisely structural determination. Rotational spectra of 35Cl and 37Cl isotopologues were observed and assigned for the van der Waals complex of 2-chlorothiophene with Ar. Ab initio calculations carried out at the MP2/6-311++G(d,p) level of theory complement the experimental studies. Spectroscopic and theoretical results support a conformation in which the Ar atom locates above the plane of aromatic ring and toward the substituted carbon atom. The distance between the centers of mass of 2-chlorothiophene and argon is 3.589 Å. The Non-Covalent Interaction analysis and Symmetry-Adapted Perturbation theory were performed to reveal the nature of the non-covalent interaction within the complex.
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