Journal
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
Volume 84, Issue 10, Pages 1924-1929Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S1070363214100107
Keywords
conformational analysis; tetrahydro-1,3-oxazine; computer simulation; conformer; interconversion; transition state
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Funding
- Ministry of Education and Science of Russian Federation
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Conformational analysis of 3-methyltetrahydro-1,3-oxazine has been performed using HF/6-31G(d), PBE/3z, and RI-MP2/lambda 2 simulation approximations. The potential energy surface contains eight minima. Interconversion of the axial and equatorial chair conformers (main minima) occurs via several independent pathways involving six twist forms. The preferred path presumes direct chair-chair transition via pyramidal inversion of the nitrogen atom.
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