DFT study of the chemical reaction and physical properties of ibuprofen sodium

A. DIAZ COMPAÑY; S. SIMONETTI

TETRAHEDRON

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2022 vol. 120 p. 132899 - 132903

0040-4020

In this paper, it is presented the chemical reaction of ibuprofen and sodium bicarbonate that gives theibuprofen sodium as a product, using DFT calculations as a tool to study the activation energy and thefree energy of the chemical reaction. The charge distribution, the density of states (DOS) and Infrared (IR) spectrum of the salt is presented. The chemical reactivity descriptors: ionization potential (I), electron affinity (A), electronegativity (c), chemical potential (m), hardness (h), softness (s) and electrophilicity (u) index are calculated for all the species. A better knowledge of ibuprofen sodium will be a more and major uses for the salt for pharmaceutical and other applications.