DFT Investigation of a Charge-Transfer Complex Formation Between p-Phenylenediamine and 3,5-Dinitrosalicylic Acid


Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

Abstract

This study presents a computational investigation of p-phenylenediamine (PPD) interaction with 3,5-dinitrosalicylic acid (DNS) within PPD/DNS charge transfer (CT) complex. All calculations were performed by M06-2X/6-311+G(d,p) levels of theory in vacuum, water and methanol. EDA analysis was used to control the complexation process and suggested that electrostatic and dispersion energies contributes greatly in stabilizing PPD/DNS CT complex. The results of energy optimization showed that PPD/DNS CT complex is stable with negative complexation energy; the obtained geometries showed that ammonium group of PPD is closed to carboxylate one of DNS enabling the establishment of large number of interactions. Additionally, different analyses were performed on obtained optimized structures: TD-DFT, NBO, QTAIM and NCI. Consequently, NBO, QTAIM and NCI analysis give that PPD/DNS CT complex is stabilized by hydrogen bonding and van der Waals interactions.

Keywords

About the authors

F. Madi

Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics, and Material Sciences

Author for correspondence.
Email: fatiha_madi@yahoo.fr
Algeria, Guelma

I. Laafifi

Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics, and Material Sciences

Email: fatiha_madi@yahoo.fr
Algeria, Guelma

M. Cheriet

Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics, and Material Sciences

Email: fatiha_madi@yahoo.fr
Algeria, Guelma

N. Issaoui

Institut Supérieur d’Informatique et de Mathématiques de Monastir, Laboratoire de Physique Quantique et Statistique

Email: fatiha_madi@yahoo.fr
Tunisia, Monastir

L. Nouar

Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics, and Material Sciences

Email: fatiha_madi@yahoo.fr
Algeria, Guelma

R. Merdes

Laboratory of Applied Chemistry, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences

Email: fatiha_madi@yahoo.fr
Algeria, Guelma

A. S. Athmani

Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics, and Material Sciences

Email: fatiha_madi@yahoo.fr
Algeria, Guelma

Supplementary files

Supplementary Files
Action
1. JATS XML

Copyright (c) 2019 Pleiades Publishing, Ltd.