Correlation data of (Z)-1-4-(trifluoromethyl)benzylidenethiosemicarbazide via spectroscopic methods and Density Functional Theory studies

摘要

New compound, namely ( )-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide was successfully synthesized using thiosemicarbazide with 4-(trifluoromethyl)-benzaldehyde in ethanol solution. The data presented in this articles is related to our research articles entitled “Crystal Structure of ( )-1-[4-(Trifluoromethyl)benzylidene]thiosemicarbazide” (Osman et al., 2017) [1]. This work shows the continue data from experimental spectroscopic measurement which are Fourier Transform Infrared (FTIR) and C Nuclear Magnetic Resonance ( C NMR). Assessment on the correlation with theoretical computational data was also carried out through GaussView 5.0.9 and Gaussian09 software. Molecular Electrostatic Potential (MEP) and Highest Occupied Molecular Orbital–Lowest Unoccupied Molecular Orbital (HOMO-LUMO) were also illustrated.