Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method

Abstract

Ionization energies, electron affinities and excitation energies of human sexual hormones such as testosterone, estradiol and related hormones were calculated with the semiempirical HAM/3 method. Observed photoelectron spectrum of androst-4-ene-3,17-dione was assigned using the calculated ionization energies. Spectra of electronic excitations in the region between 50 and 350nm of the molecules were simulated using the calculated values. There is a characteristic, high intensity, excitation band in the region between 75nm and 100nm in all of the steroids studied. The transition spectra above 150nm region are different from molecule to molecule.

Keywords

• steroid
• human sexual hormones
• excitation spectra
• photoelectron spectrum
• semiempirical HAM/3 method