Synthesis, spectroscopic characterization, crystal structure and computational studies of two new N-aroyl-N′-(2,4,6-tribromophenyl)thioureas
Nadide Burcu Arslan,
Fatma Aydin
Abstract:Two new compounds, N-benzoyl-N'-tribromophenylthiourea (I) and 4-nitrobenzoyl-N'-tribromophenylthiourea (II), were synthesized and characterized by 1H NMR, 13C NMR, IR, and X-ray single crystal diffraction techniques. The molecular geometry of compounds I and II in the ground state has been calculated by using the density functional theory (DFT) method with the B3LYP/6-311G(d,p) basis set and compared with the experimental data. The calculated results show that the optimized geometry can reproduce well the cry… Show more
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