Theoretical organic geochemistry. I. The thermodynamic stability of several cholestane isomers calculated by molecular mechanics

Details Theoretical organic geochemistry. I. The thermodynamic stability of several cholestane isomers calculated by molecular mechanics Theoretical organic geochemistry. I. The thermodynamic stability of several cholestane isomers calculated by molecular mechanics

Nov 1982

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1982gecoa..46.2399v&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 46, Issue 11, pp.2399-2402

Computer Science

2

Scientific paper

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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