分子药剂学与有机过程研究杂志

抽象的

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

DR.ANIL BATTA

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 (β_tot) values of the title compounds have been computedand results illustrated that the compounds 1-4 might have not the NLO behavior.