Russian Journal of Organic Chemistry

, Volume 46, Issue 1, pp 117–121 | Cite as

Ab Initio conformational analysis of tetrahydro-1,3-oxazine

Review

Abstract

Nonempirical RHF/STO-3G and 6-31G(d) studies on conformational behavior of tetrahydro-1,3- oxazine showed that interconversion between the axial (global minimum) and equatorial chair conformers can follow five independent pathways. The potential energy surface contains seven minima corresponding to chair and twist conformers, as well as seven transition states having sofa, half-chair, and symmetrical and unsym- metrical boat conformations. Additional potential barriers to interconversion, resulting from pyramidal inversion of the nitrogen atom, were also revealed.

Keywords

Potential Energy Surface Oxazine Conformational Behavior Conformational Trans HyperChem Software 

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Copyright information

© Pleiades Publishing, Ltd. 2010

Authors and Affiliations

  1. 1.Ufa State Petroleum Technological UniversityBashkortostanRussia
  2. 2.Institute of Molecular and Crystal PhysicsUfa Research Center, Russian Academy of SciencesBashkortostanRussia

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