scholarly journals DFT Study on 4(5)-Imidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh): NMR Shielding Tensors, Thermodynamic Parameters, NBO Analysis, Molecular Electrostatic Potential (MEP), HOMO and LUMO Studies

2014 ◽  
Vol 30 (1) ◽  
pp. 345-350 ◽  
Author(s):  
Masoome Sheikhi ◽  
Mohammad Hashemi ◽  
Majid Monajjemi
Keyword(s):  
Thermodynamic Parameters ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Nbo Analysis ◽  
Dft Study ◽  
Homo And Lumo ◽  
Shielding Tensors

scholarly journals Molecular structure, electronic properties, vibrational analysis and reactivity parameters Of (Z)-N-(4-methoxyphenyl)-2-(4-oxothiazolidin-2-ylidene)acetamide: a theoretical study

2019 ◽  
Vol 9 (4) ◽  
pp. 4150-4156
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Energy Gap ◽  
Vibrational Analysis ◽  
Basis Sets ◽  
Frontier Molecular Orbital ◽  
Dft Methods ◽  
Potential Surfaces ◽  
Long Time ◽  
Homo And Lumo

Thiazolidine having important medicinal properties have been under investigation for a long time. In a recent study, A. Galushchinskiy et. al. synthesized and studied the crystal structure of thiazolidine derivative (Z)-N-(4-Methoxyphenyl)-2-(4-oxothiazolidin-2- ylidene)acetamide (MPOA). Keeping biological activity of thiazolidine in mind, quantum chemical calculations of energies, geometrical structure and vibrational wave numbers were carried out by DFT methods with 6-311++G(d,p) basis sets. A study on the electronic, dipole moment and frontier molecular orbital energies were also performed. HOMO and LUMO energy gap confirm the occurring of charge transformation in the molecule. The Frontier Molecular Orbital’s (FMO), Molecular Electrostatic Potential were studied. The theoretical IR for the title compound has been also calculated. Molecular electrostatic potential surfaces and various reactivity parameters have also been studied to explain the reactive nature of compound.

scholarly journals Assessing the Effects of Substitution and Substituent Position on the Reactivity of Salicylideneaniline Ligands to Coordinate Transition Metal(II) Ions: a DFT Study

2021 ◽  
Vol 15 (3) ◽  
pp. 343-351
Author(s):  
Sellami Mohamed ◽  
◽  
Barkat Djamel ◽  
Hachani Salah Eddine ◽  
◽  
...  
Keyword(s):  
Transition Metal ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Dft Study ◽  
Chemical Hardness ◽  
Electrophilicity Index ◽  
Scientific Contribution ◽  
Potential Analysis ◽  
Gap Energy

The present scientific contribution aims to investigate computationally the effects of substitution and substituent position on the reactivity of a series of salicylideneaniline derivatives ligands containing 13 molecules. Global reactivity parameters such as the EHOMO, ELUMO, gap energy, electronegativity, chemical hardness, chemical softness, electrophilicity index, and molecular electrostatic potential analysis (MESP) have been calculated at DFT/B3LYP/TZP level of theory and then well discussed to give valuable explanations for the effects of substitution and substituent position on the reactivity of the studied ligands.

Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Moses M. Edim ◽  
Hitler Louis ◽  
Emmanuel A. Bisong ◽  
Apebende G. Chioma ◽  
Obieze C. Enudi ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Electrostatic Interactions ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Population Analysis ◽  
Lone Pair ◽  
Nbo Analysis ◽  
Structure Theory ◽  
Potential Energy Distribution ◽  
Distribution Analysis

Abstract Cyclobutane and its halo-substituted derivatives and its heteroatom doped derivatives have been extensively investigated in this study because of the vast applications and interesting chemistry associated with them, the vibrational assignments, Natural Bond Orbital (NBO) analysis, Conceptual Density Functional Theory, Quantum Mechanical Descriptors and Molecular Electrostatic Potential (MEP) analysis have been explored in this study. The corresponding wavenumbers of the studied compounds have as well been assigned by Potential Energy Distribution analysis. Several inter and intramolecular hyperconjugative interactions within the studied compounds have been revealed by the NBO analysis with a confirmation of geometric hybridization and electronic occupancy. The compounds reactivity was observed to decrease down the halo group in manners such as the stability, both were observed to decrease from azetidine to thietane. The distribution of charge was observed to be affected by the ring substituent as observed from the charge population analysis; in addition, adjacent atoms are very much affected by the inherent properties of the substituted atoms. The NBO result suggests that the molecules are stabilized by lone pair delocalization of electrons from the substituted atoms and molecular electrostatic potential (MEP) studies revealed that substituted halogens and doped heteroatoms are important and most probable sites of electrostatic interactions.

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