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A Perturbational Force Field Calculation Explains the Increased Conformational Inversion Barrier of 1α,4α-Dihydroxy-cis-1,2,3,4,4a,5,8,8a-Octahydronaphthalene

✍ Scribed by P. Vanhee; D. Tavernier

Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
320 KB
Volume
92
Category
Article
ISSN
0037-9646

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✦ Synopsis

4 4 . 7 kJ mol-1 ( K = 0 . 5 ) . hydrocarbon. This increase is rationalized by a perturbational force field study. The reliability of the perturbational calculation was tested by a comparison of calculated and experimental conformational equilibria in various 1and 2-oxygenated *-decalins.

The Gibbs activation energy for the inversion of the (half-chairlcha r con It is thus 3.4 kJ mol-l higher than for the parent

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