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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.