Theoritecal Evaluation of Ibuprofen and Paracetamol by Fukui and Parr Fonctions Descriptors: DFT Study

Abstract

In the present work, we used the DFT (functional density theory) quantum method B3LYP / 6-311G (d, p) to determine the following elements: geometric optimization of interatomic distances in ibuprofen molecules and paracetamol, energies corresponding to reagents and products, electron density at certain atoms of the molecules of ibuprofen and paracetamol, electrophilic and nucleophilic nature of the molecules, Fukui indices, values of local condensed softness, local indices of electrophilicity and nucleophilicity, Mulliken charges, electronics atom populations and reactivity indices calculated using natural population analysis (NPA), and Parr's functions.