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Conformational study of (E)-4-{1-[2-(carbamothioyl) hydrazin-1-ylidene] ethyl}-phenyl-4-methylbenzoate (C17H17N3O2S)

Author Affiliations

  • 1Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin
  • 2Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin
  • 3Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin
  • 4Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin
  • 5Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin
  • 6Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin
  • 7Laboratory of Theoretical Chemistry and Molecular Spectroscopy, Faculty of Sciences and Technique, University of Abomey-Calavi, 03 BP 3409 Cotonou, Benin

Res.J.chem.sci., Volume 8, Issue (7), Pages 15-22, July,18 (2018)

Abstract

The (E)-4-{1-[2-(carbamothioyl) hydrazin-1-ylidene] ethyl}-phenyl 4-methylbenzoate is a thiosemicarbazone of C17H17N3O2S formula. As several thiosemicarbazones, it has some pharmacological properties. By HF and DFT/B3LYP methods as implemented in the gaussian 09, in the 6-31G, 6-311G, 6-31G (d, p) and 6-311G (d, p) basis set, the structural study of this molecule was performed. Among the molecule conformers modelled, the calculated values of geometrical parameters of two are very close to crystallographic data. Besides, the trypanocide activity of both conformers has been evaluated with a predicting model established by DFT/B3LYP/6-31G (d, p) calculations.

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