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

• 作者: Antonio Flores-Riveros Carlos Tepech-Carrillo J. Francisco Rivas-Silva Roxana Licona-Ibarra
• 来源期刊: 物理化学期刊(英文)
• 学科: 化学
• 关键词: 1 4-Dihydropyridine FELODIPINE Density FUNCTIONAL Theory Fukui FUNCTIONS
• 年，卷（期）: wlhxqkyw_2019,（1）
• 页码范围: 1-12
• 页数: 12页
• 分类号: O6

摘要

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.