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h function: A protonic take on the numerical Fukui function as a graphical descriptor for deprotonation
Abstract:In this work, a graphical tool for postdeprotonation analysis of molecular systems is presented. This tool was applied to a series of molecules to distinguish the information given by its resulting graphics. The outcome identified the h function sensitivity toward electron density rearrangement, being able to recognize bond cleavage and increments in π electron population through simple visual analysis.
Keywords:density functional theory  deprotonation  molecular graphics
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