Antibacterial
and DFT Computational Studies of a Novel Schiff Base Ligand derived from the Chiral
Amino acid S- Carboxy Methyl-L-Cysteine and its Transition Metal Complexes
Saritha V.S., Deena Antony C., Lisandra N.R. and Dhanya N.P.
Res. J. Chem. Environ.; Vol. 29(7); 55-63;
doi: https://doi.org/10.25303/297rjce055063; (2025)
Abstract
Antibacterial and DFT studies of a novel chiral Schiff base ligand S-Carboxy Methyl-L-
Cysteine and 5- bromoisatin (CMCBI) derived by the condensation of the chiral amino
acid CMCBI in basic medium and its Co(II), Ni(II), Cu(II), Zn(II), complexes have
been reported in this study. The elemental analysis, FTIR, H1 NMR and UV-visible
spectral data suggest the formation of the Schiff base ligand CMCBI and M(CMCBI)2
type metal complexes. Cu (II) and Co (II) complexes show marked biocidal activities
against different microbes.
The geometrical and electrical characteristics of the experimental data are compared
with theoretical data obtained from the Density Functional Theory (DFT) calculations
using Gaussian 09. Electronic properties such as highest occupied molecular orbital
(HOMO), lowest unoccupied molecular orbital (LUMO), ionization potential (IP), electron
affinity (EA), hardness (g), softness (S) and electronegativity (ϖ) are determined
theoretically. Cu (II), Co (II) and Zn (II) complexes show promising activities
against different bacterial strains such as Bacillus, Staphylococcus and Proteus.
