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

被引：43

作者：

Silvarajoo, Sharmili ^{[1
]}

Osman, Uwaisulqarni M. ^{[1
,2
]}

Kamarudin, Khadijah H. ^{[1
,2
]}

Razali, Mohd Hasmizam ^{[1
,2
]}

Yusoff, Hanis Mohd ^{[1
,2
]}

Bhat, Irshad Ul Haq ^{[1
]}

Rozaini, Mohd Zul Helmi ^{[3
]}

Juahir, Yusnita ^{[4
]}

机构：

[1] Univ Malaysia Terengganu, Fac Sci & Marine Environm, Terengganu 21030, Malaysia

[2] Univ Malaysia Terengganu, Ion State Anal ISA Lab, Adv Nano Mat Res Grp ANOMA, Terengganu 21030, Malaysia

[3] Univ Malaysia Terengganu, Inst Biotechnol Marine, Terengganu 21030, Malaysia

[4] Univ Pendidikan Sultan Idris, Fac Sci & Math, Dept Chem, Tanjong Malim 35900, Perak, Malaysia

来源：

DATA IN BRIEF | 2020年 / 32卷

关键词：

Thiosemicarbazide; DFT; Isomers; Cole tole plot; Conductivity;

D O I：

10.1016/j.dib.2020.106299

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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. (C) 2020 The Authors. Published by Elsevier Inc.

引用

页数：9

共 8 条

[1] Characterization of un-plasticized and propylene carbonate plasticized carboxymethyl cellulose doped ammonium chloride solid biopolymer electrolytes [J].

Ahmad, N. H. ;

Isa, M. I. N. .

CARBOHYDRATE POLYMERS, 2016, 137 :426-432

[2]

[Anonymous], 2004, Gaussian03

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] Synthesis and Structural Characterization of 6-(N-Methyl-pyridin-2-ylcarbamoyl)-pyridine-2-carboxylic Acid Methyl Ester Isomers [J].

Kadir, Maisara Abdul ;

Mansor, Nafisah ;

Osman, Uwaisulqarni M. .

SAINS MALAYSIANA, 2017, 46 (05) :725-731

[5] Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) complexes with a new homopiperazine macrocyclic Schiff base ligand [J].

Keypour, Hassan ;

Rezaeivala, Majid ;

Mirzaei-Monsef, Misagh ;

Sayin, Koray ;

Dilek, Nefise ;

Unver, Huseyin .

INORGANICA CHIMICA ACTA, 2015, 432 :243-249

[6] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[7] Correlation data of (Z)-1-[4-(trifluoromethyl) benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies [J].

Osman, Uwaisulqarni M. ;

Farizal, Azieda Syafika N. ;

Kadir, Maisara Abdul ;

Razali, Mohd Hasmizam ;

Rozaini, Mohd Zul Helmi ;

Arshad, Suhana .

DATA IN BRIEF, 2019, 27

[8] Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule? [J].

Tan, Seng Lim ;

Ng, Seik Weng .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2014, 47 :1443-1444

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