ISSN

0974-4150 (Online)
0974-4169 (Print)


Author(s): Faiza Lehraki, Nadjib Melkemi

Email(s): lehraki_f76@yahoo.fr

DOI: 10.52711/0974-4150.2021.00052   

Address: Faiza Lehraki, Nadjib Melkemi
Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Mohamed Khider Biskra, Algeria.
*Corresponding Author

Published In:   Volume - 14,      Issue - 5,     Year - 2021


ABSTRACT:
This study aims to explore the effects of solvent polarity on the geometry, energy of solvation, dipole moment, polarizability, charge distribution, frontier molecular orbital analysis, and global, local, and dual descriptors for ß Carboline. The effects of eight solvents were treated using a conductor-like polarized continuum model. Density Functional Theory calculations were performed at B3LYP level at 6-311++g (d,p) basis set. The computed results showed that the dipole moment, polarizability, the solvation free energy, and atomic charge of ß Carboline increased with the increasing polarity of the solvent. Also, the solvation modified the values of the reactivity descriptors as a result of the interaction between the solvent and ß Carboline. The dual descriptor provided a clearer difference between electrophilic and nucleophilic attack at specific atomic site than presented by Fukui functions of ß Carboline.


Cite this article:
Faiza Lehraki, Nadjib Melkemi. Solvent effect on the Molecular structure and Global, Local and Dual Descriptors: A Density Functional Theory Study. Asian Journal of Research in Chemistry. 2021; 14(5): 305-5. doi: 10.52711/0974-4150.2021.00052

Cite(Electronic):
Faiza Lehraki, Nadjib Melkemi. Solvent effect on the Molecular structure and Global, Local and Dual Descriptors: A Density Functional Theory Study. Asian Journal of Research in Chemistry. 2021; 14(5): 305-5. doi: 10.52711/0974-4150.2021.00052   Available on: https://ajrconline.org/AbstractView.aspx?PID=2021-14-5-1


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