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- Title
Estimation of the relative stability of chair forms of hexahydropyrimidine.
- Authors
Kuznetsov, V. V.
- Abstract
Nonempirical approximations HF/6-31G(d), MP2/6-31G(d)//HF/6-31G(d), PBE/3z, and RI-MP2/λ2 were applied to the calculation of the relative stability and parameters of the conformational equilibrium of three chair forms of the unsubstituted hexahydropyrimidine with different orientation of the N-H bonds. It was established that in the framework of the used methods the most stable are the conformers of diaxial and axial-equatorial chairs. The occupancy of the diequatorial chair form at the room temperature does not exceed 1.7%.
- Subjects
NITROGEN spectra; SPECTRUM analysis; ISOMERIZATION; HYDROGEN bonding; ELECTRONS; PYRIMIDINES
- Publication
Russian Journal of Organic Chemistry, 2011, Vol 47, Issue 8, p1227
- ISSN
1070-4280
- Publication type
Article
- DOI
10.1134/S1070428011080185