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 fl...

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Autores principales: Silvarajoo, Sharmili, Osman, Uwaisulqarni M., Kamarudin, Khadijah H., Razali, Mohd Hasmizam, Yusoff, Hanis Mohd, Bhat, Irshad Ul Haq, Rozaini, Mohd Zul Helmi, Juahir, Yusnita
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2020
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7494678/
https://www.ncbi.nlm.nih.gov/pubmed/32984485
http://dx.doi.org/10.1016/j.dib.2020.106299
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author Silvarajoo, Sharmili
Osman, Uwaisulqarni M.
Kamarudin, Khadijah H.
Razali, Mohd Hasmizam
Yusoff, Hanis Mohd
Bhat, Irshad Ul Haq
Rozaini, Mohd Zul Helmi
Juahir, Yusnita
author_facet Silvarajoo, Sharmili
Osman, Uwaisulqarni M.
Kamarudin, Khadijah H.
Razali, Mohd Hasmizam
Yusoff, Hanis Mohd
Bhat, Irshad Ul Haq
Rozaini, Mohd Zul Helmi
Juahir, Yusnita
author_sort Silvarajoo, Sharmili
collection PubMed
description 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.
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spelling pubmed-74946782020-09-24 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 Silvarajoo, Sharmili Osman, Uwaisulqarni M. Kamarudin, Khadijah H. Razali, Mohd Hasmizam Yusoff, Hanis Mohd Bhat, Irshad Ul Haq Rozaini, Mohd Zul Helmi Juahir, Yusnita Data Brief Data Article 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. Elsevier 2020-09-09 /pmc/articles/PMC7494678/ /pubmed/32984485 http://dx.doi.org/10.1016/j.dib.2020.106299 Text en © 2020 The Authors. Published by Elsevier Inc. http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Silvarajoo, Sharmili
Osman, Uwaisulqarni M.
Kamarudin, Khadijah H.
Razali, Mohd Hasmizam
Yusoff, Hanis Mohd
Bhat, Irshad Ul Haq
Rozaini, Mohd Zul Helmi
Juahir, Yusnita
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
title 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_short 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
title_sort 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
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7494678/
https://www.ncbi.nlm.nih.gov/pubmed/32984485
http://dx.doi.org/10.1016/j.dib.2020.106299
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