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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

Authors
  • Silvarajoo, Sharmili1
  • Osman, Uwaisulqarni M.1, 2
  • Kamarudin, Khadijah H.1, 2
  • Razali, Mohd Hasmizam1, 2
  • Yusoff, Hanis Mohd1, 2
  • Bhat, Irshad Ul Haq1
  • Rozaini, Mohd Zul Helmi3
  • Juahir, Yusnita4
  • 1 Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
  • 2 Advanced Nano Materials Research Group (ANOMA), Ionic State Analysis (ISA) Laboratory, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
  • 3 Institute of Biotechnology Marine, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
  • 4 Department of Chemistry, Faculty of Science and Mathematics, Universiti Pendidikan Sultan Idris, 35900 Tanjong Malim, Perak, Malaysia
Type
Published Article
Journal
Data in Brief
Publisher
Elsevier
Publication Date
Sep 09, 2020
Volume
32
Identifiers
DOI: 10.1016/j.dib.2020.106299
PMCID: PMC7494678
Source
PubMed Central
Keywords
License
Unknown

Abstract

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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