THEORETICAL CALCULATIONS FOR THE BARRIERS TO INTERNAL ROTATION IN THE NEOPENTYL AND ISOBUTYL RADICALS
作者： J. PACANSKY , W. SCHUBERT
关键词: Ab initio 、 Internal rotation 、 Crystallography 、 Radical 、 Rotation 、 Chemistry
摘要: The barriers for internal rotation about the alpha CC bonds in neopentyl and isobutyl radicals are computed using ab initio SCF calculations. results indicate that although very small found both radicals, pyramidal distortion of radical center dramatically changes with bonds.
sci-hub.se 参考文章(1)
J. Pacansky, W. Schubert, Theoretical calculations for the barriers to internal rotation in the neopentyl and isobutyl radicals Journal of Chemical Physics. ,vol. 76, pp. 1459- 1466 ,(1982) , 10.1063/1.443106