Chapter 8
Topological Analysis of the Fukui
Function
P. Fuentealba, C. Cardenas, R. Pino-Rios and W. Tiznado
Abstract In this work, the Fukui function will be analyzed using the framework of
the topological analysis. First, the Fukui function will be introduced as part of the
Density Functional Theory of Chemical Reactivity, and its chemical interpretation
will be discussed. Then, some applications showing the importance of the topological analysis will be presented. The applications cover from acids and basis of
Lewis, substituted benzenes and as an orientation predictor for the most favorable
interaction between clusters (used as building blocks) to form larger structures.
8.1 Introduction
All the chemical and physical processes we are interested in occur in real space
(a three dimensional space). Therefore, it is obviously necessary to have
three-dimensional mathematical functions in order to adequately describe them. The
calculation and analysis of three-dimensional functions are very well known.
However, the global graphical representation and visualization of a three dimensional function is not as easy as the one for one- or two-dimensional functions.
P. Fuentealba (&) Á C. Cardenas
Departamento de Física, Facultad de Ciencias, Universidad de Chile,
653 Santiago, Chile
e-mail: pfuentea@hotmail.es
P. Fuentealba Á C. Cardenas
Centro para el desarrollo de la Nanociencias y Nanotecnologia,
CEDENNA, 3493 Av. Ecuador, Santiago, Chile
R. Pino-Rios Á W. Tiznado
Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas,
Universidad Andres Bello, República 275, Santiago, Chile
e-mail: tiznado@unab.cl
R. Pino-Rios Á W. Tiznado
Departamento de Ciencias Químicas, Facultad de Ciencias Exactas,
Universidad Andres Bello, República 275, Santiago, Chile
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_8
227
Topological Analysis of the Fukui
Function
P. Fuentealba, C. Cardenas, R. Pino-Rios and W. Tiznado
Abstract In this work, the Fukui function will be analyzed using the framework of
the topological analysis. First, the Fukui function will be introduced as part of the
Density Functional Theory of Chemical Reactivity, and its chemical interpretation
will be discussed. Then, some applications showing the importance of the topological analysis will be presented. The applications cover from acids and basis of
Lewis, substituted benzenes and as an orientation predictor for the most favorable
interaction between clusters (used as building blocks) to form larger structures.
8.1 Introduction
All the chemical and physical processes we are interested in occur in real space
(a three dimensional space). Therefore, it is obviously necessary to have
three-dimensional mathematical functions in order to adequately describe them. The
calculation and analysis of three-dimensional functions are very well known.
However, the global graphical representation and visualization of a three dimensional function is not as easy as the one for one- or two-dimensional functions.
P. Fuentealba (&) Á C. Cardenas
Departamento de Física, Facultad de Ciencias, Universidad de Chile,
653 Santiago, Chile
e-mail: pfuentea@hotmail.es
P. Fuentealba Á C. Cardenas
Centro para el desarrollo de la Nanociencias y Nanotecnologia,
CEDENNA, 3493 Av. Ecuador, Santiago, Chile
R. Pino-Rios Á W. Tiznado
Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas,
Universidad Andres Bello, República 275, Santiago, Chile
e-mail: tiznado@unab.cl
R. Pino-Rios Á W. Tiznado
Departamento de Ciencias Químicas, Facultad de Ciencias Exactas,
Universidad Andres Bello, República 275, Santiago, Chile
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_8
227