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.

Autor:	Silvarajoo S; Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia., Osman UM; 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., Kamarudin KH; 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., Razali MH; 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., Yusoff HM; 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., Bhat IUH; Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia., Rozaini MZH; Institute of Biotechnology Marine, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia., Juahir Y; Department of Chemistry, Faculty of Science and Mathematics, Universiti Pendidikan Sultan Idris, 35900 Tanjong Malim, Perak, Malaysia.
Jazyk:	angličtina
Zdroj:	Data in brief [Data Brief] 2020 Sep 09; Vol. 32, pp. 106299. Date of Electronic Publication: 2020 Sep 09 (Print Publication: 2020).
DOI:	10.1016/j.dib.2020.106299
Abstrakt:	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. Competing Interests: 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. (© 2020 The Authors. Published by Elsevier Inc.)
Databáze:	MEDLINE
Externí odkaz:	Zobrazit plný text záznamu