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7947109 
Journal Article 
CONFORMATIONAL STRUCTURE, ENERGY, AND INVERSION RATES OF CYCLOHEXANE AND SOME RELATED OXANES 
Pickett, HM; Strauss, HL 
1970 
Yes 
Journal of the American Chemical Society
ISSN: 0002-7863
EISSN: 1520-5126 
92 
25 
7281 
English 
WOS:A1970I026600009 
The conformations of cyclohexane, s-trioxane, p-dioxane, m-dioxane, and tetrahydropyran are defined in terms of a new coordinate system which allows the structure and energy of all the significant conformations to be specified by only two coordinates. Using a potential derived from vibrational and geometrical data, detailed maps of conformational energy are constructed. These maps show that the more symmetric molecules are almost freely pseudorotating in the transition state between the chair and boat-twist forms. From calculated structural and potential data, the kinetic parameters for chair inversion are determined. A detailed picture of the chair-chair inversion process is given and the calculated rates are compared to experiment. As a result of the pseudorotation, values of AS∗ are found which are positive and large. 1970, American Chemical Society. All rights reserved.