Title of article
The tetrahydropyran⋯HCl dimer: a theoretical study
Author/Authors
Valdés، نويسنده , , H. and Rayَn، نويسنده , , V.M. and Sordo، نويسنده , , J.A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2000
Pages
6
From page
507
To page
512
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
2000
Journal title
Chemical Physics Letters
Record number
1781996
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