Testosterone 17β€-hydroxy-4-androsten-3-one was studied by the semiempirical AM1 and PM3 and ab initio STO-3G\*, 3-21G\*, and 6-31G\* methods. The goals were to compare those methods and to know the electronic structure of the hormone. Full Ε½ . geometry optimization was performed, and two crystal con
Ab initio comparative study of the electronic structure of testosterone, epitestosterone and androstenedione
β Scribed by Carlos Kubli-Garfias
- Book ID
- 114142601
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 951 KB
- Volume
- 422
- Category
- Article
- ISSN
- 0166-1280
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Ab initio caIculatio~~ on the structure and geometry of the three isomers of NzH2 (Parzsdiimide, cifdiimide, and 1,ldihydrodiazine) were performed both on HT: and CI level using px..sLn basis sets with polarization functiotx The nuns uld cis isomers have singlet ground states; the tram isomer is fo