Synthesis,characterization and geometry optimization of benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate (BPED) via DFT studies

In this study,the synthesis and theoretical calculations of dithiocarbazate derivative,benzyl 3-[(e,e)-3-phenylprop-2-enylidene]dithiocarbazate (bped) was carried out using density functional theory (dft) with becke-3-lee-yang-parr (b3lyp) function at 6-311g (d) basis set. the geometry optimization of trans-cis and cis-trans configurations of the title compound reported. whilst,comparison studies of infrared (ir) spectra of the title compound between experimental and theoretical of different conformations (cis-trans and trans-cis) are presented in this contribution. the molecular orbital (mo) theory analysis of bped has been interpreted to investigate the more stable conformation of bped from the energy band gap (δehomo-lumo) differences between highest occupied molecular orbital (homo) and lowest unoccupied molecular orbital (lumo). © 2017 penerbit umt.