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- W1997488114 abstract "The results of semiempirical MNDO calculations with full geometry optimization are reported for 5α-androstane, 5α-androstan-3-one, 5α-androstan-11-one, 5α-androstan-16-one, 5α-androstan-17-one, 5α-androstane-3,16-dione, 5α-androstane-3,17-dione, 5α-androstane-3,11,17-trione, and five of its unsaturated keto derivatives: androst-5-en-17-one, androst-4-ene-3,16-dione, androst-4-ene-3,17-dione, androst-5-ene-3,17-dione and androsta-1,4-diene-3,17-dione. Emphasis is placed on the long-range effects of carbonyl group(s) located at the biologically important 3-, 11- and/or 17-positions, and on the dependence of these effects on the presence of interpolated localized double bonds. The effects of placing the carbonyl group in the 16- rather than the 17-position were studied and it was found that the former location produced a more efficient mixing of longitudinal and transversal ribbon-like σ-orbitals of the steroidal skeleton and, hence, enhanced the long-range coupling with substituents in the 3-position. Such long-range effects seem to exert considerable influence on conformation and activity, and, particularly, on the fast intramolecular electron transfer that has been observed recently in steroid solutions." @default.
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- W1997488114 date "1990-01-01" @default.
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- W1997488114 title "Electronic structure and long-range interaction in androstanes" @default.
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- W1997488114 doi "https://doi.org/10.1016/0097-8485(90)80034-y" @default.
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