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3829429 
Journal Article 
Conformational analysis of 5-substituted 1,3-dioxanes 
Kuramshina, AE; Kuznetsov, VV 
2010 
1 
Russian Journal of Organic Chemistry
ISSN: 1070-4280
EISSN: 1608-3393 
46 
6 
871-874 
WOS:000279699300015 
Quantum-chemical study on the potential energy surface of 5-alkyl- and 5-phenyl-1,3-dioxanes at the RHF/6-31G(d) level of theory revealed two pathways for conformational isomerizations of the equatorial and axial chair conformers. Potential barriers to this process were estimated. The Gibbs conformational energies Delta GA degrees of substituents at C(5) in the 1,3-dioxane ring were determined on the basis of experimental ((1)H NMR) and theoretical vicinal coupling constants, which turned out to be consistent with published data.