Bond Fukui functions as descriptor of the electron density reorganization in π conjugated systems

J Org Chem. 2012 Jan 6;77(1):90-5. doi: 10.1021/jo201465g. Epub 2011 Dec 6.

Abstract

The bond Fukui function is introduced and tested as a new reactivity index capable of predicting the evolution of bond breaking and formation processes during an organic reaction involving π conjugated systems. As an illustration, we examine many cases where substituted ethylenes and dienes may respond to different reagents to yield cycloaddition, Michael addition, and other reactions at double bonds.