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

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.

Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

“…From the results obtained, we can confirm that there exists a slight change in bond length; this is as a result of weak interactions between the atoms. According to ref ( 27 ), the shorter the bond length, the greater the reactivity; this implies from our findings that the Al 12 N 12 –Li complex appears to be the most reactive and less stable on the Al 12 N 12 surface while the Al 12 N 12 –K complex is the least reactive with greater stability since the stability of the molecular complex is dependent on the increase in bond length. 28 This result indicates a stretch in bonds around the Al 12 N 12 surface due to these interactions.…”

The orchestration of Cornus kousa fruit and gut microbiota for anti- obesity via integrated pharmacological analysis based on metabolomics

“…The reactivity was determined by energy gap, hardness, softness, and electronegativity through LUMO and HOMO values. The stability and reactivity of molecules may be attributed to E GAP , which is a signi cant description to explain such as hardness, softness and electronegativity [36][37][38][39]. The greater of the electronegativity, the more greatly that atom attracts the shared electrons, which is an index to measure the charge transfer in a molecule [40].…”

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

“…The interactions between adjacent atoms are mostly determined by their respective potentials. [54] Therefore, the electrostatic potential, denoted as V(r), is a valuable tool for assessing the interactions between the atoms. The MEP map is derived from the molecular geometry that has been optimized using the cc-pVDZ basis set.…”