Correlation data of (Z)-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies

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...

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Bibliographic Details
Published in:Data in brief 2019-12, Vol.27, p.104673-104673, Article 104673
Main Authors: Osman, Uwaisulqarni M., Farizal, Azieda Syafika N., Kadir, Maisara Abdul, Razali, Mohd Hasmizam, Rozaini, Mohd Zul Helmi, Arshad, Suhana
Format: Article
Language:English
Subjects:
Chemistry
DFT
Gaussian
Synthesis
Thiosemicarbazide
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Summary: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.
ISSN:2352-3409
2352-3409
DOI:10.1016/j.dib.2019.104673