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.
Highlights
The chemical reactivity of a compound can be interpreted as the resistance or ease with which it attracts or gives away electrons under the action of an external potential v(r)
Important examples are the recent study by Luty et al based on Fukui’s nuclear functions using Density Functional Theory (DFT) to investigate the explosive mechanism of RDX [17], and the study conducted by Shaoxin Feng and Tonglei Li, determining that the Fukui nuclear function can be used to characterize the difference in the chemical reactivity of two polymorphs of flufenamic acid [14]
Since a chemical reaction is driven by the change in energy of the system and it is accompanied by electron transfer and atomic displacement, the Fukui nuclear function, a local function for describing the sensitivity
Summary
The chemical reactivity of a compound can be interpreted as the resistance or ease with which it attracts or gives away electrons under the action of an external potential v(r). In the same polymorph, the reactivity can be anisotropic with respect to the crystalline faces where remaining chemicals are different, whereby the reaction rates along particular crystallographic directions can vary significantly. Important examples are the recent study by Luty et al based on Fukui’s nuclear functions using DFT to investigate the explosive mechanism of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) [17], and the study conducted by Shaoxin Feng and Tonglei Li, determining that the Fukui nuclear function can be used to characterize the difference in the chemical reactivity of two polymorphs of flufenamic acid [14]. Since a chemical reaction is driven by the change in energy of the system and it is accompanied by electron transfer and atomic displacement, the Fukui nuclear function, a local function for describing the sensitivity
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