Document Type : Research Article
Abstract
In this work, a novel heterocyclic compounds such as 1H-pyrazole-1-
carbothioamide were synthesized by cyclocondensation reaction of chalcone and
thiosemicarbazide as nucleophilic substrate in ethanolic NaOH solution. The structures
were characterized by FT-IR, 1H-NMR, 13C -NMR. The molecular geometry of the targeted
compounds was optimized using DFT studies. The energy of the HOMO & LUMO and
Mulliken atomic charges were also calculated. Besides, electrochemical quantities such as
chemical hardness and electronegativity were measured and analyzed by the use of
HOMO-LUMO. They also exhibited high antibacterial activities
Keywords
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