𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comparative AM1 study of the electronic structure of etiocholanes

✍ Scribed by Carlos Kubli-Garfias; Ricardo Vazquez; Jesús Mendieta

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
231 KB
Volume
64
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

KUBLI-GARFIAS, VAZQUEZ, AND MENDIETA

with mono-hydroxyl or di-hydroxyl functional groups showed the lowest HOMO values; the highest LUMO values and quasi degeneracy of HOMO y 1 and LUMO q 1. The HOMO and LUMO of etiocholane and for the mono and di-hydroxyl structures were observed diffused throughout the molecules in a ''sausagelike'' or ''ribbonlike'' fashion. These results might explain some metabolic steps. Likewise, the difference of intermolecular forces, i.e., dipole moments and charges displayed by the carbonyl and hydroxyl groups, might help to elucidate some biological effects.

📜 SIMILAR VOLUMES

Comparative study of the electronic stru
Comparative study of the electronic structure of pregnanolones by ab initio theory
✍ Carlos Kubli-Garfias 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 269 KB 👁 1 views

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

The structure of coping styles: a compar
The structure of coping styles: a comparative study of croatian sample
✍ Jasna Hudek-Knežević; Igor Kardum; Žarko Vukmirović 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 138 KB 👁 2 views

The primary aim of this study was to develop a Croatian inventory for assessing coping strategies that people use when under stress. As a basis for this inventory, a translation of the multidimensional coping inventory (COPE) by Carver, Scheier and Weintraub (1989) was used. The second purpose was t

NQR Studies of the Electronic Structure
NQR Studies of the Electronic Structure of Arylcytosines and Arylisocytosines
✍ B. Nogaj; A. Glaser; J. Spychała 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 205 KB 👁 1 views

CI NQR spectra of arylcytosines and arylisocytosines were analysed. Chemical parameters of electronic mechanisms were determined and are discussed. On the basis of experimental data the existence of the ortho effect was confirmed by the NQR method. The general conclusion is that the influence of cyt