Synthesis, spectral studies and quantum-chemical investigations on S-benzyl β-N-(4-NN biscynodiethylaminophenylmethylene)dithiocarbazate

Abstract

A new Schiff base of S-benzyldithiocarbazate has been synthesized by the 1:1 condensation of 4-NN biscynodiethylaminobenzaldehyde and S-benzyldithiocarbazate. The structure of Schiff base was determined by FT-IR and 1H NMR spectroscopic data. The synthesized Schiff base molecule has been subjected to theoretical studies by using semi-empirical AM1 and PM3 quantum-chemical methods. The molecular geometry, vibration frequencies, HOMO–LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were analyzed. The experimental results of the compound have been compared with theoretical results and it is found that the experimental data show good agreement with calculated values.