Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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The Determination of Interconversion Barrers of Oxygen-Containing Cyclohexene Analogues

  • Published : 19960100
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Abstract

The interconversion barriers between two twisted conformers of four oxygen-containing cyclohexene analogues have been investigated utilizing a periodic hindered pseudorotational model, molecular mechanics (MM3) calculations, and previously reported far-infrared spectra. The six-fold pseudorotational potential energy function satisfactorily fits the observed bending transitions. The interconversion barrier heights calculated from the pseudorotational model show excellent agreement with those determined from two-dimensional potential energy surfaces for the ring-bending and ring-twisting vibrations. The barriers to interconversion range from 3350 $cm^{-1}$ (9.6 kcal/mol) to 3890 $cm^{-1}$ (11.1 kcal/mol) for four oxygen-containing cyclohexene analogues.

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