Photoelectron spectroscopy of biologically active molecules. 17. unsaturated steroids

Autor:	L. J. Pasa-Tolic, Leo Klasinc, B. Kovač, S. P. McGlynn
Rok vydání:	2009
Předmět:	Quantum chemical Chemistry Analytical chemistry MNDO Biological activity Condensed Matter Physics Atomic and Molecular Physics and Optics Spectral line X-ray photoelectron spectroscopy Computational chemistry Ionization Molecule Physical and Theoretical Chemistry Ionization energy
Zdroj:	International Journal of Quantum Chemistry. 36:331-341
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560360727
Popis:	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.
Databáze:	OpenAIRE
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