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Pure Appl. Chem., 1989, Vol. 61, No. 12, pp. 2139-2150

http://dx.doi.org/10.1351/pac198961122139

Photoelectron spectra, electronic structure and long-range electronic interaction in some steroids

T. Cvitas, B. Kovac, Lj. Pasa-Tolic, B. Ruscic, L. Klasinc, J. V. Knop, N. S. Bhacca and S. P. McGlynn

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  • Vendrame Rosana, Ferreira Márcia M.C., Collins Carol H., Takahata Yuji: Structure–activity relationships (SAR) of contraceptive progestogens studied with four different methods using calculated physicochemical parameters. Mol Graph Model 2002, 20, 345. <http://dx.doi.org/10.1016/S1093-3263(01)00107-3>
  • Galasso V., Sano T, Ribeiro-Claro P.J.A, Amado A.M: On the n(N)/n(O) interaction in adamantane cages. Journal of Molecular Structure: THEOCHEM 2000, 528, 171. <http://dx.doi.org/10.1016/S0166-1280(99)00483-2>
  • Novak Igor, Kovač Branka: Electronic structure and biological activity of steroids. biophys chem 1999, 78, 233. <http://dx.doi.org/10.1016/S0301-4622(99)00027-7>
  • Kubli-Garfias Carlos: Ab initio comparative study of the electronic structure of testosterone, epitestosterone and androstenedione. Journal of Molecular Structure: THEOCHEM 1998, 422, 167. <http://dx.doi.org/10.1016/S0166-1280(97)00116-4>
  • Kubli-Garfias C., Vazquez R., Mendieta Jes��s: Austin Model 1 study of the effect of carbonyl and hydroxyl functional groups on the electronic structure of androstane. Journal of Molecular Structure: THEOCHEM 1998, 428, 189. <http://dx.doi.org/10.1016/S0166-1280(97)00278-9>
  • Klasinc Leo, Paša-Tolić Ljiljana, Vikić-Topić Dražen, Knop Jan V., McGlynn Sean P.: Long-range electronic interactions in androstanediones. Int J Quantum Chem 1997, 63, 797. <http://dx.doi.org/10.1002/(SICI)1097-461X(1997)63:3<797::AID-QUA19>3.0.CO;2-1>
  • Kubli-Garfias Carlos, Vazquez Ricardo, Mendieta Jesús: Comparative AM1 study of the electronic structure of etiocholanes. Int J Quantum Chem 1997, 64, 249. <http://dx.doi.org/10.1002/(SICI)1097-461X(1997)64:2<249::AID-QUA13>3.0.CO;2-4>
  • Porollo Aleksei A., Lushnikov Dmitry E., Pivina Tatyana S., Ivshin Victor P., Ponec Robert, Uhlik Filip, Takahata Yuji, Vendrame Rosana: Computer representation and generation of possible pathways for thermal decomposition reactions of organic compounds. Journal of Molecular Structure: THEOCHEM 1997, 391, 117. <http://dx.doi.org/10.1016/S0166-1280(96)04783-5>
  • Bhacca Norman S., Klasinc Leo, Kovac Branka, Mihanic Ksenija: Spectroscopic investigations of dehydroepiandrosterone. Part II: Photoelectron spectrum and electronic structure. Steroid 1996, 61, 557. <http://dx.doi.org/10.1016/S0039-128X(96)00112-2>
  • Wilson Angela K., van Mourik Tanja, Dunning Thom H., Kubli-Garfias Carlos, Mendieta Jes��s, Vazquez Ricardo, Zakrzewski V.G., Ortiz J.V.: Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon. Journal of Molecular Structure: THEOCHEM 1996, 388, 339. <http://dx.doi.org/10.1016/S0166-1280(96)80016-9>
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  • Wu Zheng-Zhi, Morrison Harry: Photoactivation of distal carbonyl groups in steroidal ketones: Intramolecular energy transfer control of multiplicity. Tetrahetron Lett 1990, 31, 5865. <http://dx.doi.org/10.1016/S0040-4039(00)97980-2>