Analysis of the topology of the electron density and the reactivity descriptors of biomolecules with insecticide activity

作者：Melendez Francisco J; Sergio Durand Niconoff J; Diaz Sobac Rafael; Vazquez Luna Alma; Ramos Morales Rafael; Caballero Norma A; Ramirez Ramses E

来源：Theoretical Chemistry Accounts, 2016, 135(8): 206.

DOI：10.1007/s00214-016-1969-7

• Insecticide activity
• Chemical reactivity
• DFT calculations
• QTAIM calculations

The Clar pi-sextet rule was formulated as a tool to qualitatively assign the local aromatic character of six-membered rings in benzenoid species. This simple rule has been widely validated both experimentally and theoretically. In 1984, Glidewell and Lloyd reported an extension of this rule to polycyclic conjugated hydrocarbons having rings with any even number of carbon atoms in their structure. In this work, we assess the validity of the Glidewell-Lloyd extension in 69 polycyclic conjugated hydrocarbons composed of different combinations of four-, six-, and eight-membered rings. Our results support the validity of this extension with some exceptions that are discussed. Finally, a minor modification to the rule is proposed.

• 出版日期2016-8-4