The Barrier to Interconversion of Cyclohexene
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The interconversion process between twisted conformations of cyclohexene via a bent intermediate form is reexamined utilizing previously published far-infrared data along with molecular mechanics (MM3) calculations. This process is treated as a periodic one-dimensional hindered pseudorotation, and it is demonstrated that the anharmonicity in the vibrational data is compatible with a barrier to interconversion in the 8.4-12.1-kcal/mol range. This range is higher than the MM3 value of 7.22 kcal/mol or published values from ab initio calculations. © 1994, American Chemical Society. All rights reserved.
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Laane, Jaan||Choo, Jaebum
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