Theoretical study of nitrogen heterocyclics. IV. Molecular diagrams and carcinogenic activity of some naphthindoles

✍ Scribed by J. I. Fernandez-Alonso; Miss Rosario Domingo; L. Carbonell Vila

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 426 KB
• Volume: 78
• Category: Article
• ISSN: 0165-0513
• DOI: 10.1002/recl.19590780310

✦ Synopsis

Abstract

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.