Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts - Open Journal of Physical Chemistry

Open Journal of Physical Chemistry

Volume 9, Issue 1 (February 2019)

ISSN Print: 2162-1969 ISSN Online: 2162-1977

Google-based Impact Factor: 0.32 Citations

Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts ()

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DOI: 10.4236/ojpc.2019.91001 882 Downloads 1,905 Views Citations

Author(s)

Carlos Tepech-Carrillo¹, Roxana Licona-Ibarra², J. Francisco Rivas-Silva¹, Antonio Flores-Riveros¹

Affiliation(s)

¹Instituto de Física “Luis Rivera Terrazas”, Benemérita Universidad Autónoma de Puebla, Puebla, México.
²Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Puebla, Mexico.

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.

KEYWORDS

1, 4-Dihydropyridine, Felodipine, Density Functional Theory, Fukui Functions

Share and Cite:

Tepech-Carrillo, C. , Licona-Ibarra, R. , Rivas-Silva, J. and Flores-Riveros, A. (2019) Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts. Open Journal of Physical Chemistry, 9, 1-12. doi: 10.4236/ojpc.2019.91001.

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