Synthesis, Spectroscopic, DFT, HOMO-LUMO, MEP, Mulliken Analysis and Antimicrobial Properties of Novel Arsenic(III) Dithiocarbamate Complex

Abstract

The novel arsenic dithiocarbamate complex was synthesized and characterized by elemental analysis, NMR and FTIR. Density functional theory (DFT) was used to calculate quantum mechanical computations of a tris(N,N-difurfuryldithiocarbamato)arsenic(III) molecule employing the standard B3LYP basis set with the GAUSSIAN 09 program. The molecular structure was confirmed using geometrical parameters, vibrational analysis (FT-IR), 13C NMR and 1H NMR (GIAO technique). The HOMO-LUMO energy gap, Mulliken population analysis, contour map and molecular electrostatic potential (MEP) surfaces have all been determined using molecular orbital calculations. The minimal HOMO-LUMO energy values shows that charge transfer is possible within the molecule. Gram-positive and Gram-negative bacteria, as well as fungal species, were used to investigate the compound antimicrobial susceptibility. The results demonstrated that even at high concentrations, the complex was effective against the microorganisms.