Theoretical calculation of 13C and 1H NMR of 7-methoxy-1-tetralone thiosemicarbazone and 7-methoxy-1-tetralone 4-phenyl-3-thiosemicarbazone.

Abstract

In this work, we report the geometrical parameters and the 13C and 1H chemical shift of two thiosemicarbazones. The calculation are carried out by using DFT/6-31G(d,p) for the optimization of the geometrical parameters. The global reactivity indices are calculated for both molecule. For NMR calculation DFT method with 6-311G(d,p) and cc-PVTZ basis set and GIAO method are used. To take account the solvent the Polarizable Continuum Model (PCM) is used, but it not modify significantly the result obtained in gas phase. The results obtained are close with the experimental data. The 13C NMR is best estimated than the 1H NMR.