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Bond Fukui functions as descriptor of the electron density reorganization in π conjugated systems
M Gonzalez-Suarez1, Arie Aizman, Jorge Soto-Delgado
1Departamento de Ciencias Físicas, Universidad Andrés Bello, República 220, Santiago, Chile. j_gonzalez@unab.cl
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.
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