Comparative AM1 study of the electronic
β
Carlos Kubli-Garfias; Ricardo Vazquez; JesΓΊs Mendieta
π
Article
π
1997
π
John Wiley and Sons
π
English
β 231 KB
π 2 views
## 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 thro