论文信息 - Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study

Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study

Abstract Minimal basis set non-empirical SCF LCAO MO calculations on cyclooctatetraene I, its dianion II and its bicyclic valence tautometer III lead to a ring inversion barrier of 17.8 kcal/mole for the parent molecule, a planar D 8h structure for the dianion, and an energy difference of 3.9 kcal/mole between I and III.

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