Chemical Physics Letters, Vol.320, No.5-6, 507-512, 2000
The tetrahydropyran center dot center dot center dot HCl dimer: a theoretical study
The potential energy surface of the tetrahydropyrane ... HCl system was explored at the MP2/6-31G(d,p) level of theory. The computed geometries for the axial and equatorial conformers agree rather well with the experimental data from microwave spectroscopy. The QCISD(T)/6-31G(d,p)//MP2/6-31G(d,p) stabilization energies for the two conformers are rather similar. Further theoretical analyses suggest that the axial conformer should be slightly more stable.