Quantification of the (anti)aromaticity of fulvalenes subjected to pi-electron cross-delocalization.

Abstract

Fulvalenes 3-12 were theoretically studied at the ab initio level of theory. For the global minima structures, the occupation of the bonding (pi)C=C orbital of the interring C=C double bond obtained by NBO analysis quantitatively proves pi-electron cross-delocalization resulting in, at least partially, 2- or 6pi-electron aromaticity and 8pi-electron… (More)

Figures and Tables

Sorry, we couldn't extract any figures or tables for this paper.