Journal
DATA IN BRIEF
Volume 32, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.dib.2020.106299
Keywords
Thiosemicarbazide; DFT; Isomers; Cole tole plot; Conductivity
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Funding
- Ministry of Higher Education of Malaysia (MoHE) [FRGS/1/2015/SG01/UMT/03/1, FRGS-59387]
- Faculty of Science and Marine Environment, Universiti Malaysia Terengganu
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One-pot synthetic method was adopted to prepare three isomers 4-(ortho-fluorophenyl)thiosemi- carbazide), 4-(meta-fluorophenyl)thiosemicarbazide and 4-(para-fluorophenyl)thiosemicarbazide. The products were obtained in ethanolic solution from a reaction between ortho, meta and para derivatives of fluorophenyl isothiocyanate and hydrazine hydrate. This work presents the theoretical Molecular Electrostatic Potential (MEP) and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) computational data through Gaussview 5.0.9 and Gaussian09 software. Experimental Cole-cole plot for conductivity determination was also illustrated. The present data is important to manipulate the properties of compounds according to the position of a fluorine atom. (C) 2020 The Authors. Published by Elsevier Inc.
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