Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes

• Published in: Chemical physics letters Vol. 360; no. 1; pp. 123 - 132
• Main Authors: Rode, Joanna E, Dobrowolski, Jan Cz
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 03.07.2002; Elsevier Science
• Subjects: Ab initio calculations; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Effects of atomic and molecular interactions on electronic structure; Electronic structure of atoms, molecules and their ions: theory; Environmental and solvent effects; Exact sciences and technology; Physics; Hydrogen Chlorides; Inorganic compounds; Rotational constant; Theoretical study; Conformational changes; Potential energy functions; Intermolecular interaction; Electron correlations; Sulfur heterocycle; Hydrogen bonds; Heterocyclic oxygen compounds; Vibrational modes; Ab initio calculations; Triatomic molecule; Moller Plesset partition; Interaction energy; Organic compounds; Two molecule system
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(02)00779-0

The oxetane⋯HCl and thietane⋯HCl complexes have recently been studied by rotational spectroscopy in a supersonic jet. In this Letter we report on stability, axial, and equatorial HCl arrangement in the complexes studied by means of MP2 calculations. The shape of the potential functions was studied for the ring-puckering and HCl inversion motions. For the oxetane complex, the barrier of the ring-puckering is small enough to be overcome by the ring-puckering vibration. For the thietane complex, the analogous barrier is higher than the vibration energy. Therefore, one oxetane and two thietane complex conformations were observed in the experiment.