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

Osman UM; Farizal ASN; Kadir MA; Razali MH; Rozaini MZH; Arshad S

doi:10.1016/j.dib.2019.104673

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

Osman UM ¹ , Farizal ASN ¹ , Kadir MA ¹ , Razali MH ¹ , Rozaini MZH ² , Arshad S ³

Affiliations

¹ Advanced Nano Materials (AnoMa) Research Group, Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, Malaysia
² Institute of Marine Biotechnology, Universiti Malaysia Terengganu, 21030, Kuala Nerus, Terengganu, Malaysia
³ X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800, USM Pulau, Pinang, Malaysia

Data Brief, 2019 Dec;27:104673.

PMID: 31720328 DOI: 10.1016/j.dib.2019.104673

Abstract

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.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.