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#1 2018-03-18 23:15:17

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 96
Website

Analysis of Fukui function

A user send me a mail to ask how to carry out Fukui function analysis, in fact there are many different ways to do that, below is my reply:

In Multiwfn, Fukui function can be characterized in many different ways:
(1) Fukui function can be plotted as isosurface map, see Section 4.5.4 of Multiwfn manual for example, this is the most commonly used way of analyzing Fukui function
(2) Fukui function can also be studied in terms of "condensed Fukui function", which is a quantitative indicator of total amount of Fukui function on each atom site, please check Section 4.7.3 of the manual for example.
(3) The "quantitative molecular surface analysis " module of Multiwfn can map Fukui function on molecular surface to investigate its distribution character (e.g. average value) on local molecular surface corresponding to various atoms, this method is not popular currently but undoubtedly useful, see Section 4.12.4 of the manual for example.

These kinds of analyses can also be applied to dual descriptor.

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