Correlation data of (Z)-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies
Uwaisulqarni M. Osman,
Azieda Syafika N. Farizal,
Maisara Abdul Kadir,
Mohd Hasmizam Razali,
Mohd Zul Helmi Rozaini,
Suhana Arshad
Affiliations
Uwaisulqarni M. Osman
Advanced Nano Materials (AnoMa) Research Group, Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, Malaysia; Corresponding author.
Azieda Syafika N. Farizal
Advanced Nano Materials (AnoMa) Research Group, Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, Malaysia
Maisara Abdul Kadir
Advanced Nano Materials (AnoMa) Research Group, Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, Malaysia
Mohd Hasmizam Razali
Advanced Nano Materials (AnoMa) Research Group, Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, Malaysia
Mohd Zul Helmi Rozaini
Institute of Marine Biotechnology, Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, Malaysia
Suhana Arshad
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800, USM Pulau, Pinang, Malaysia
New compound, namely (Z)-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 (Z)-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 13C Nuclear Magnetic Resonance (13C 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. Keywords: Synthesis, Thiosemicarbazide, DFT, Gaussian
