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- W2029142405 endingPage "5636" @default.
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- W2029142405 abstract "The inversion of cyclohexane has been studied by using ab initio molecular orbital theory. Six stationary points were found and characterized as minima or transition states. With a double-ζ basis augmented with a set of d-type polarization functions on each carbon, the geometries were optimized, and force constants were calculated. An MP-2 correlation correction was also evaluated with a much larger basis of triple-ζ plus polarization quality. The lowest energy structure is the chair conformation of D 3d symmetry. The other minimum is found to be the twist-boat structure of D 2 symmetry, which lies 6.9 kcal/mol higher in energy. A boat structure of C 2υ symmetry is a transition state, along a pseudorotational coordinate connecting two twist-boat structures" @default.
- W2029142405 created "2016-06-24" @default.
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- W2029142405 date "1990-07-01" @default.
- W2029142405 modified "2023-10-17" @default.
- W2029142405 title "Ab initio conformational analysis of cyclohexane" @default.
- W2029142405 doi "https://doi.org/10.1021/j100377a041" @default.
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