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Photoelectron spectroscopy of biologically active molecules. 17. Unsaturated steroids

Conference · · International Journal of Quantum Chemistry; (USA)
OSTI ID:6323305
;  [1]; ;  [2]
  1. Louisiana State Univ., Baton Rouge (USA)
  2. Univ. of Zagreb (Yugoslavia)
The assignment of the HeI photoelectron (PE) spectra of the unsaturated steroids: estr-4-ene-3,17-dione (1); estr-5(10)-ene-3,17-dione (2); pregn-5-ene-3,20-dione (3); 20{beta}-hydroxypregn-4-ene-3-one (4); 1 1{beta},21-dihydroxypregn-4-ene-3,20-dione (5); androst-4-ene-3,17-dione (6); androsta-1,4-diene-3,17-dione (7); androst-5-en-17-one (8); and androst-5-ene-3,17-dione (9) is attempted. This attempt is vested in an analysis of features, the results of quantum chemical calculations (MNDO), and correlative studies. A simple empirical method for the prediction of double-bond ionization energies of alkenes is described and applied.
OSTI ID:
6323305
Report Number(s):
CONF-8904365--
Conference Information:
Journal Name: International Journal of Quantum Chemistry; (USA) Journal Volume: 16
Country of Publication:
United States
Language:
English

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