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Estimation of the relative stability of chair forms of hexahydropyrimidine

  • V. V. Kuznetsov
Article
  • 45 Downloads

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%.

Keywords

Imaginary Frequency Oxazine Conformational Equilibrium Chair Form Chair Conformer 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Ltd. 2011

Authors and Affiliations

  1. 1.Institute of Physics of Molecules and Crystals, Ufa Scientific CenterRussian Academy of SciencesUfaRussia
  2. 2.Ufa State Oil Technical UniversityUfaRussia

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