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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 17, Number 1
BKCSDE 17(1)
January 20, 1996 

The Determination of Interconversion Barriers of Oxygen-Containing Cyclohexene Analogues
Jaebum Choo*, Soo-No Lee, Kuk-Haeng Lee
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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