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Photoelectron spectroscopy of biologically active molecules. 17. unsaturated steroids
Author(s) -
Klasinc L.,
Mcglynn S. P.,
PašaTolić L. J.,
Kovač B.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360727
Subject(s) - mndo , ene reaction , chemistry , double bond , x ray photoelectron spectroscopy , ionization , molecule , computational chemistry , steroid , stereochemistry , organic chemistry , physics , nuclear magnetic resonance , biochemistry , hormone , ion
Abstract The assignment of the Hel 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 ); 20β‐hydroxypregn‐4‐ene‐3‐one ( 4 ); 11β,2l‐dihydroxypregn‐4‐ene‐3,20‐dione ( 5 ); androst‐4‐ene‐3,17‐dione ( 6 ); androsta‐1,4‐diene‐3,17‐dione ( 7 ); androst‐S‐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.