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  3. Volume 14, Number 1, 2020
  4. DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper

DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper

JCCT.
2020;
Volume 14, Number 1
: pp. 20 - 25
https://doi.org/10.23939/chcht14.01.020
Authors:
  1. Tarik Attar
  2. Boulanouar Messaoudi
  3. Naceur Benhadria
1
Superior School of Applied Sciences; Laboratory ToxicoMed, University of Abou Bekr Belkaïd
2
P.O. Box 165 RP, Tlemcen, 13000, Algeria; B.P. 119, Tlemcen, 13000, Algeria
3
Superior School of Applied Sciences

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.

thiosemicarbazide
detection limit
selectivity
Fukui indices
DFT calculations.
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