6533b823fe1ef96bd127f4d0
RESEARCH PRODUCT
Theoretical study of nitrogen heterocyclics. IV. Molecular diagrams and carcinogenic activity of some naphthindoles
Rosario DomingoJ. I. Fernandez-alonsoL. Carbonell Vilasubject
chemistryComputational chemistryStereochemistryAtom (order theory)chemistry.chemical_elementMoleculeGeneral ChemistryBond orderNitrogendescription
Molecular-orbital calculations of structural static parameters (bond orders, π-electron densities and free valences) and dynamic indices (atom, ortho- and para-localization energies) are presented for a number of naphthindoles. The results are used to predict the chemical properties of the molecules. We have made a comparison of the carcinogenic inactivity and the static and dynamic complex indices used to characterize the K region in some benzindoles and these naphthindoles.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-09-02 | Recueil des Travaux Chimiques des Pays-Bas |