Quantum Chemical Calculations of (2-Amino, 3-Amino, 4-Amino and4-Hydrazino) Benzene Sulfonamides Compounds by DFT

  • Tahar Abbaz Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000
  • Amel Bendjeddou Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000
  • Didier Villemin Laboratory of Molecular and Thio-Organic Chemistry, UMR CNRS 6507, INC3M, FR 3038, Labex EMC3, ensicaen & University of Caen, Caen 14050
Keywords: sulfamide, density functional theory, computational chemistry, quantum chemical calculations

Abstract

This study represents an integral approach towards understanding the electronic properties of(2-amino, 3-amino, 4-amino and 4-hydrazino) benzene sulfonamides compounds 1-4 by DFT/B3LYP method using 6-31G (d,p) to predict their applications.The geometrical parameters of these compounds are obtained by the same method.The predicted MEP figure revealed thenegative regions of the molecules, was subjected to the electrophilicattack of this compounds.The calculated HOMO and LUMO energies confirrm that charge transfer occurswithin the molecules.The structure-chemical reactivity relations of the compounds were determined through global reactivitydescriptors by conceptual DFT methods.Mulliken population analysis was also carried out.NBO analysis was made and it indicated the intra molecular charge transferbetween the bonding and anti-bonding orbitals.The linear polarizability (α) and the first orderhyper polarizability (βtot) values of the title compounds have been computedand results illustrated that the compounds 1-4 might have not the NLO behavior.

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Published
2019-03-21
How to Cite
1.
Abbaz T, Bendjeddou A, Villemin D. Quantum Chemical Calculations of (2-Amino, 3-Amino, 4-Amino and4-Hydrazino) Benzene Sulfonamides Compounds by DFT. IJPC [Internet]. 21Mar.2019 [cited 19Apr.2019];9(1):e5068. Available from: https://ssjournals.com/index.php/ijpc/article/view/5068
Section
Research Articles