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.
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