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
Sharmili Silvarajoo,
Uwaisulqarni M. Osman,
Khadijah H. Kamarudin,
Mohd Hasmizam Razali,
Hanis Mohd Yusoff,
Irshad Ul Haq Bhat,
Mohd Zul Helmi Rozaini,
Yusnita Juahir
Affiliations
Sharmili Silvarajoo
Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
Uwaisulqarni M. Osman
Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia; Advanced Nano Materials Research Group (ANOMA), Ionic State Analysis (ISA) Laboratory, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia; Corresponding author at: Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia.
Khadijah H. Kamarudin
Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia; Advanced Nano Materials Research Group (ANOMA), Ionic State Analysis (ISA) Laboratory, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
Mohd Hasmizam Razali
Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia; Advanced Nano Materials Research Group (ANOMA), Ionic State Analysis (ISA) Laboratory, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
Hanis Mohd Yusoff
Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia; Advanced Nano Materials Research Group (ANOMA), Ionic State Analysis (ISA) Laboratory, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
Irshad Ul Haq Bhat
Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
Mohd Zul Helmi Rozaini
Institute of Biotechnology Marine, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
Yusnita Juahir
Department of Chemistry, Faculty of Science and Mathematics, Universiti Pendidikan Sultan Idris, 35900 Tanjong Malim, Perak, Malaysia
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.
