Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The electronic structure of 5α-androstane, the parent hydrocarbon of the hormonal steroids, has been computed by ab initio SCF methods in an STO-3G basis. The results are compared with existing MNDO computations and are used to discuss long-range electronic interactions between distant substituents that might be appended to rings A and D of 5α-androstane. It is thought that these interactions are mediated by the ribbonlike MO'S of the parent molecule.
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