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Theoretical organic geochemistry. I. The thermodynamic stability of several cholestane isomers calculated by molecular mechanics |
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| Authors: | Ger van Graas Jan M.A. Baas B. van de Graaf J.W. de Leeuw |
| Affiliation: | 1. Delft University of Technology, Department of Chemistry and Chemical Engineering, Organic Geochemistry Unit, De Vries van Heystplantsoen 2, 2628 RZ Delft, The Netherlands;2. Delft University of Technology, Department of Chemistry and Chemical Engineering, Laboratory of Organic Chemistry, Julianalaan 136, 2628 BL Delft, The Netherlands |
| Abstract: | The thermodynamic stabilities of thirteen cholestane isomers have been computed using molecular mechanics. The calculated composition of a mixture of these isomers at thermodynamic equilibrium is in agreement with the composition of a cholestane isomerate. From the calculated stabilities the extent to which isomerisation reactions can proceed during maturation can be predicted. The GLC retention order on non-polar phases of 20R/S isomeric pairs has been estimated from the preferred geometries of the molecules which are also obtained by molecular mechanics. |
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