Abstract

Reza Soleymani¹ *, Yasin Mohammad Salehi², Tahereh Yousofzad³ and Maryam Karimi-Cheshmeh Ali⁴

Ammonium dithiocarbamate was combined with a compound of phenacylbromide family; 4-(4/-Bromophenyl)-2-mercaptothiazole structure was synthesized. The spectroscopic properties of this structure were studied using 1 H-NMR, 13C-NMR, FT-IR, Mass Spectroscopy and elemental analysis methods. Subsequently, its thermodynamic parameters were examined by density functional theory and Hartree Fock (HF) methods; in this case, 6-311G(d,p) basis set were employed. However, some parameters depending on HOMO and LUMO values were surveyed; chemical potential, chemical hardness, electrophilicity and highest electronic charge transferred were studied. Finally, the electrostatic potential values of this structure were studied. The results indicate a high conformity between the theoretical and experimental values.

DFT; FT-IR Spectroscopy; NMR; Synthesis

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