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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Detalles Bibliográficos
Autores principales: Osman, Uwaisulqarni M., Farizal, Azieda Syafika N., Kadir, Maisara Abdul, Razali, Mohd Hasmizam, Rozaini, Mohd Zul Helmi, Arshad, Suhana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6838805/
https://www.ncbi.nlm.nih.gov/pubmed/31720328
http://dx.doi.org/10.1016/j.dib.2019.104673
Descripción
Sumario: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 (13)C Nuclear Magnetic Resonance ((13)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.

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