The tetrahydropyran center dot center dot center dot HCl dimer: a theoretical study

Authors
Valdes, H Rayon, VM Sordo, JA
Citation
H. Valdes et al., The tetrahydropyran center dot center dot center dot HCl dimer: a theoretical study, CHEM P LETT, 320(5-6), 2000, pp. 507-512
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
320
Issue
5-6
Year of publication
2000
Pages
507 - 512
Database
ISI
SICI code
0009-2614(20000414)320:5-6<507:TTCDCD>2.0.ZU;2-K
Abstract
The potential energy surface of the tetrahydropyrane ... HCl system was exp lored at the MP2/6-31G(d,p) level of theory. The computed geometries for th e axial and equatorial conformers agree rather well with the experimental d ata from microwave spectroscopy. The QCISD(T)/6-31G(d,p)//MP2/6-31G(d,p) st abilization energies for the two conformers are rather similar. Further the oretical analyses suggest that the axial conformer should be slightly more stable. (C) 2000 Elsevier Science B.V. All rights reserved.