International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
4 years ago

h function: A protonic take on the numerical Fukui function as a graphical descriptor for deprotonation

h function: A protonic take on the numerical Fukui function as a graphical descriptor for deprotonation
Zeferino Gómez-Sandoval, Kayim Pineda-Urbina, Roberto Flores-Moreno
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. The h function is a graphical tool used to explore and predict the behavior of the electron density of a system after being deprotonated. The h function sensitivity toward electron density rearrangement allows it to display bond cleavage and increments in π electron population through simple visual analysis. The h function's simplicity and ease of use should make it a welcomed addition to anyone interested in computational and theoretical chemistry tools.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25532

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