Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers

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.


a b s t r a c t
One-pot synthetic method was adopted to prepare three isomers 4-( ortho-fluorophenyl)thiosemi-carbazide), 4-( meta-fluorophenyl)thiosemicarbazide and 4-( parafluorophenyl)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. © 2020 Published by Elsevier Inc. This is an open access article under the CC BY-NC-ND license ( http://creativecommons.org/licenses/by-nc-nd/4.0/ ) Table   Subject Chemistry Specific subject area Theoretical chemistry, Material Science Type of data

Value of the Data
• The obtained data is useful to researchers who are developing a chemical database that is specifically related to thiomisecarbazide derivatives. • The correlation between theoretical MEP, HOMO-LUMO computational data and experimental Cole-cole plot are important to produce potential thiosemicarbazide derivatives used as polymer electrolytes. • The data provides measurements of isomers with variety of different fluorine atom positions which allows reader to design the properties of compounds accordingly.

Data Description
Generally, all present data was related with previous reported on crystal structure of 4-( para-fluorophenyl)thiosemicarbazide [1] [ 2 , 3 ]. The experimental cole-cole plot for conductive interpretation if given in Figs. 5-7 . The calculated conductivity values obtained from the Cole-cole plot were summarized in Table 2 .

Material
All chemicals and solvents were of analytical grade and were used as supplied.

Computational details
Optimized structure of all isomers were carried out with GaussView 5.0.9 and Gaussian 09 software package programme [4] . In theoretical studies, 6-311G ( d,p ) was selected as basic set due to standard theory level for C, H, N, S and F elements. Furthermore, the Density Functional Theory (DFT) method, named Becke, 3-parameter, Lee-Yang-Parr (B3LYP) was selected as method to interpret Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis in their optimized structures [ 5 , 6 ]. The structure optimization was Fig. 4. Molecular Electrostatic Potential (MEP) surface diagram of (I) 4-( ortho-fluorophenyl) thiosemicarbazide (II) 4-( meta-fluorophenyl)thiosemicarbazide and (III) 4-( para-fluorophenyl) thiosemicarbazide isomers obtained at the minimum potential energy. Thus, all theoretical parameters were calculated at the minimum energy optimization. The red and green colour of the orbital represents the positive and negative phase accordingly. HOMO-LUMO determination and its other several important key factors for conductivity activity which like energy gap ( E gap ), hardness ( η), softness ( σ ) and the global electronegativity ( χ) were calculated by using Eqs. (1)-(4) [ 2 , 3 ].
Molecular Electrostatic Potential (MEP) is useful to visualize both yellow and blue regions indicate the electrophilic and nucleophilic regions, respectively.

Polymer electrolyte film preparation
In a beaker, 1.0 g of carboxymethyl cellulose (CMC) was added to 20 mL of distilled water and stirred until it was completely dissolved. In the meantime, for a separate solution containing 0.381 g (16 wt%) of 4-( ortho -fluorophenyl)thiosemicarbazide dissolved in 30 mL of ethanol was added dropwise into the CMC solution. The mixture was left stirring until a homogeneous solution formed. Propylene carbonate (8 wt%) was then added into the mixture. The mixture was casted into the petri dishes and dried in the oven at 60 °C for 14 h to form a thin film. The same procedure was applied for the polymer electrolyte films containing 4-( metafluorophenyl)thiosemicarbazide and 4-( para -fluorophenyl)thiosemi-carbazide isomers.

Electrochemical impedance spectroscopy
The polymer electrolyte films were cut into small discs of 2 cm diameter and sandwiched between two stainless steel electrodes under spring pressure. The measurements were carried out at room temperature (303 K). The conductivity of the PE films was calculated as in Eq. (5) [ 7 , 8 ].
where: t = thickness of PE film (cm) A = surface contact area of PE film (cm 2 ) R b = bulk resistance of PE film ( )

Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships which have, or could be perceived to have, influenced the work reported in this article.