h function: A protonic take on the numerical  F ukui function as a graphical descriptor for deprotonation | Zendy

PinedaUrbina Kayim | Zendy; GómezSandoval Zeferino | Zendy; FloresMoreno Roberto | Zendy

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

Author(s) -

PinedaUrbina Kayim,

GómezSandoval Zeferino,

FloresMoreno Roberto

Publication year - 2018

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.25532

Subject(s) - molecular graphics , function (biology) , chemistry , graphics , cleavage (geology) , molecule , computational chemistry , population , series (stratigraphy) , deprotonation , computer graphics , computer science , materials science , organic chemistry , data mining , computer graphics (images) , ion , paleontology , demography , evolutionary biology , sociology , fracture (geology) , composite material , biology

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.

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