||Quantochemical study of the thiosemicarbazone coordination and its methylated derivatives
KUEVI URBAIN AMAH ,
KPOTIN ASSONGBA ,
Sylvain ATOHOUN ,
KPOTA HOUNGUE MAHOUGBE TATA ALICE ,
MENSAH JEAN-BAPTISTE ,
||International Journal of Chemical Studies
||Thiosemicarbazone is a molecule containing the R1R2C=N-NR3-C (=S)-NR4R5 group. The sulfur and
nitrogen atoms has some free electron pairs. Some thiosemicarbazone are known to have many medicinal
properties. They are usually mediated by an association with copper or iron.
Indeed transition metal complexes with given chemical structures are useful alternatives in the treatment
of certain diseases since coordination of active ingredients deeply modifies both the physiological
properties of metals and ligands in the meaning of overall improvement of these properties.
The present investigation is a quantum study of the thiosemicarbazone complexation and its methylated
derivatives. This study’s aim is to determine the most favorable coordination site of each of these ligands.
On the basis of values of some coordination indicators (CI) it appears that the sulphur atom is the most
favorable coordination site of the studied thiosemicarbazone. Complexes of these ligands with the Zn (II)
were modeled. The calculations were made by the DFT / B3LYP method.
||coordination compounds, thiosemicarbazones, physiological properties
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