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DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper

Tarik Attar1, 2, Boulanouar Messaoudi1, 3, Naceur Benhadria1
Affiliation: 
1 Superior School of Applied Sciences, P.O. Box 165 RP, Tlemcen, 13000, Algeria 2 Laboratory ToxicoMed, University of Abou Bekr Belkaïd, B.P.119, Tlemcen, 13000, Algeria 3 Laboratory of Applied Thermodynamics and Molecular Modeling, Department of Chemistry, University of Abou Bekr Belkaïd, B.P. 119, Tlemcen, 13000, Algeria att_tarik@yahoo.fr
DOI: 
https://doi.org/10.23939/chcht14.01.020
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Abstract: 
A theoretical study of the detection limit concept of copper traces in aqueous solution by using two thiosemicarbazides derivatives as ligands: 4-ethyl-3-thiosemicarbazide and thiosemicarbazide has been thoroughly investigated. The study was carried out experimentally by adsorptive stripping voltammetry. The quantum chemistry calculations, carried out at the 6-31G(d) basis set in conjunction with local spin density approximation method (LSDA), implemented in Gaussian 09 program package, show the existence of a very strong relationship between the total energy of copper complexes and the detection limit; thus, the more stable complex has the lower detection limit value. The obtained results are in a good agreement with the experimental findings.
References: 

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