Theoretical calculations for the barriers to internal rotation in the neopentyl and isobutyl radicals
作者： J. Pacansky , W. Schubert
DOI: 10.1063/1.443106
关键词: Radical 、 Crystallography 、 Ab initio 、 Chemistry 、 Computational chemistry 、 Internal rotation
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.
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