Physicochemical characterization of nanobidentate ferrocene‐based Schiff base ligand and its coordination complexes: Antimicrobial, anticancer, density functional theory, and molecular operating environment studies

2019 ◽  
Vol 66 (8) ◽  
pp. 945-959 ◽  
Author(s):  
Walaa H. Mahmoud ◽  
Nessma F. Mahmoud ◽  
Gehad G. Mohamed
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Density Functional ◽  
Physicochemical Characterization ◽  
Coordination Complexes ◽  
Operating Environment ◽  
Functional Theory ◽  
Molecular Operating Environment

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

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