New electron delocalization-based aromaticity criteria

ORGN 863

Jordi Poater, j.poater@few.vu.nl1, Eduard Matito, eduard@iqc.udg.es2, Ferran Feixas, ferran@iqc.udg.es2, Miquel Duran, miquel.duran@udg.es2, and Miquel Solà, miquel.sola@udg.es2. (1) Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands, (2) Departament de Quimica and Institut de Quimica Computacional, Universitat de Girona, Campus de Montilivi, 17071 Girona, Spain
The purpose of this talk is to summarize some recent advances in the analysis of aromaticity using electron delocalization measures in the framework of the Atoms-in-Molecules (AIM) theory of Bader and coworkers. We will show how through the second-order density, the AIM theory allows to define localization (LI) and delocalization indices (DI) that give relevant information on the localization and delocalization of the electronic charge (see Figure). The application of the DIs in a series of simple molecules will be discussed with the aim to provide some clues that will help us to understand the behavior of these indices in aromatic molecules. Finally, the results obtained for a series of organic and inorganic aromatic molecules will be discussed.

 

Heterocycles and Aromatics
8:00 AM-12:00 PM, Thursday, 14 September 2006 Moscone Center -- Room 135, Oral

Division of Organic Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006