Testosterone 17-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 Ž . geometry optimization was performed, and two crystal con
Ab initio assessment of the electronic structure of 5α-reduced progestins
✍ Scribed by Carlos Kubli-Garfias
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 337 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Progesterone P yields to 5␣-reduced progestins, namely 5␣-Ž . Ž . Ž . pregnanedione DHP , tetrahydroprogesterone THP , and allopregnanolone ALLO-P
📜 SIMILAR VOLUMES
5-pregnan-20-one , and epipregnanolone 3␣-hydroxy-5-pregnan-20-one result from w Ž .x the 5-reduction of progesterone 4-pregnene, 3-20-dione P . These P metabolites induce Ž . anesthesia and smooth muscle relaxation nongenomic actions . In the present study, geometries and electronic structure of
High-and low-energy scattering properties, namely, Compton profiles Ž . and polarizability, respectively, were calculated at the configuration interaction CI level Ž . from molecular orbitals expressed in the linear combination of atomic orbitals LCAO model for 14 electron diatomic molecules. Extend