scholarly journals Theoretical Rationalization of Structure of Transannular Bonded Germanium Complexes Containing Amide Functionality

2020 ◽  
Vol 32 (5) ◽  
pp. 995-1000
Author(s):  
Raji Thomas ◽  
Pushpa Pardasani
Keyword(s):  
Electronic Properties ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Natural Bond Orbital ◽  
Molecular Structures ◽  
Potential Analysis ◽  
Bond Index ◽  
Molar Ratios ◽  
Wiberg Bond Index

Penta and tetra coordinated germanium complexes have been synthesized from N,N’-bis(2-pyridyl)pyridine-2,6-dicarboxamide (H2L) and N-(pyridine-2-yl)picolinamide (HL1) with dialkyl/aryl and trialkyl/aryl germanium halides in 1:1 molar ratios. The molecular structures and electronic properties of complexes were well analyzed by GAUSSIAN 03 suit of programs. The transannular bonding observed in penta coordinated complexes have been well established by natural bond orbital, Wiberg bond index and molecular electrostatic potential analysis

scholarly journals Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives

2018 ◽  
Vol 5 (2) ◽  
pp. 27 ◽  
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Natural Bond Orbital ◽  
Molecular Structures ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Charge Delocalization ◽  
B3lyp Method ◽  
Optimized Geometries

Objective: Optimized molecular structures have been investigated by DFT/B3LYP method with 6-31G (d,p) basis set. Stability of Benzo and anthraquinodimethane derivatives 1-4, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed and the relocation of the electron density was determined. Molecular electrostatic potential (MEP), local density functional descriptors has been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier molecular orbitals analyses have been performed from the optimized geometries. An ionization potential (I), electron affinity (A), electrophilicity index (ω), chemical potential (µ), electronegativity (χ), hardness (η), and softness (S), have been investigated. All the above calculations are made by the method mentioned above.Methods: The most stable optimized geometries obtained from DFT/B3LYP method with 6-31G(d,p) basis set were investigated for the study of molecular structures, nonlinear properties, natural bond orbital (NBO), molecular electrostatic potential (MEP) and frontier molecular orbital of Benzo and anthraquinodimethane derivatives.Results: Reactive sites of electrophilic and nucleophilic attacks for the investigated molecule were predicted using MEP at the B3LYP/6-31G(d,p). Compound 4 possesses higher electronegativity value than all compounds so; it is the best electron acceptor; the more reactive sites for electrophilic attacks are shown in compounds 1 and 4, for nucleophilic attacks are indicated in compounds 2 and 3 and the more reactive sites in radical attacks are detected in compounds 2 and 4.Conclusions: Compound 1 is softest, best electron donor and more reactive than all compounds. The calculated first order hyperpolarizability was found much lesser than reported in literature for urea.

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.

Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

2014 ◽  
Vol 16 (29) ◽  
pp. 15558-15569 ◽  
Author(s):  
Frédéric Guégan ◽  
Pierre Mignon ◽  
Vincent Tognetti ◽  
Laurent Joubert ◽  
Christophe Morell
Keyword(s):  
Coordination Chemistry ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Dual Descriptor ◽  
Predictive Tool ◽  
Potential Analysis

The possibility to retrieve the coordinating properties of ligands by a combined dual descriptor and molecular electrostatic potential analysis is shown, yielding a potentially predictive tool of their ambiphilicity and selectivity.

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