期刊
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
卷 84, 期 10, 页码 1924-1929出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S1070363214100107
关键词
conformational analysis; tetrahydro-1,3-oxazine; computer simulation; conformer; interconversion; transition state
资金
- Ministry of Education and Science of Russian Federation
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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