L. Klasinc, S. McGlynn, L. Pasa-Tolic
Jun 19, 2009
Citations
0
Influential Citations
2
Citations
Journal
International Journal of Quantum Chemistry
Abstract
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.