TITLE:
Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts
AUTHORS:
Carlos Tepech-Carrillo, Roxana Licona-Ibarra, J. Francisco Rivas-Silva, Antonio Flores-Riveros
KEYWORDS:
1, 4-Dihydropyridine, Felodipine, Density Functional Theory, Fukui Functions
JOURNAL NAME:
Open Journal of Physical Chemistry,
Vol.9 No.1,
February
15,
2019
ABSTRACT: 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 (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.