%0 Journal Article
%T Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts
%A Carlos Tepech-Carrillo
%A Roxana Licona-Ibarra
%A J. Francisco Rivas-Silva
%A Antonio Flores-Riveros
%J Open Journal of Physical Chemistry
%P 1-12
%@ 2162-1977
%D 2019
%I Scientific Research Publishing
%R 10.4236/ojpc.2019.91001
%X <span style=\"font-family:Verdana;\">In this study, Density Functional Theory including a dispersion correction is employed to model and analyze the structural, electronic and local reactivity of the (100) surface of felodipine. The surface energy calculated at the Generalized Gradient Approximation (</span><span style=\"font-family:Verdana;\">GGA) level, along with
plane waves as basis set and ultrasoft pseudopotentials, shows that the (100) surface is the most stable as compared to the (010) and (110) ones. In particular, we have focused on performing a quantitative study of the reactivity of the surface by means of the Fukui function and through the HOMO and LUMO populations. Our results can be related to some applications in the
pharmaceutical chemistry of this compound.</span>
%K 1
%K 4-Dihydropyridine
%K Felodipine
%K Density Functional Theory
%K Fukui Functions
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=90511