alexa Philicity:  A Unified Treatment of Chemical Reactivity and Selectivity
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Theoretical and Computational Science

Author(s): Pratim Kumar Chattaraj, Buddhadev Maiti, Utpal Sarkar

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A generalized concept of philicity is introduced through a resolution of identity, encompassing electrophilic, nucleophilic, and radial reactions. Locally, a particular molecular site may be more prone to electrophilic attack or another may be more prone to nucleophilic attack, but the overall philicity of the whole molecule remains conserved. Local philicity is by far the most powerful concept of reactivity and selectivity when compared to the global electrophilicity index, Fukui function, local softness, or global softness because it contains information about almost all of the known global and local descriptors of chemical reactivity and selectivity.

This article was published in The Journal of Chemistry A and referenced in Journal of Theoretical and Computational Science

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