Abstract

Reza Soleymani^1*, Reihaneh Dehghanian Dijvejin^2*, Asiye Fallahi Gozal Abad Hesar^2* and Ebtesam Sobhanie^2*

4-(4/-methylphenyl)-2-mercaptothiazole (MPMT) was synthesized from a compound of thiocarbamate family using condensation reaction. The spectroscopic properties of this structure were studied using ¹H-NMR, ¹³C-NMR, FT-IR, Mass Spectroscopy, and elemental analysis methods. Subsequently, its thermodynamic parameters were examined by performing density functional theory (DFT) calculation at B3LYP, B3PW91, and mPW1PW91 levels of theory and 6-311G (d, p) basis set. After studying the values of total energy, entropy, vibrational frequencies, ZPVE, HOMO and LUMO dependant parameters such as Chemical potential, Chemical hardness, Electrophilicity, and maximum amount of electronic charge transfer were also considered. However, chemical shift value of different nuclei were theoretically determined. The results indicated high conformity between the theoretical and experimental values. Finally, the electrostatic potential values of this structure were studied. The results showed variation in the value of this parameter at different part of the structure. 

FT-IR; Mass Spectroscopy; mPW1PW91; NMR; Synthesis

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