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

Synthesis, density functional theory calculations and luminescence of lanthanide complexes with 2,6-bis[(3-methoxybenzylidene)hydrazinocarbonyl] pyridine Schiff base ligand

Luminescence ◽  
2017 ◽  
Vol 33 (1) ◽  
pp. 79-88 ◽  
Author(s):  
Ziyad A. Taha ◽  
Taher S. Ababneh ◽  
Ahmed K. Hijazi ◽  
Qutaiba Abu-Salem ◽  
Abdulaziz M. Ajlouni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Lanthanide Complexes ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

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.

A Hybrid Cylindrical Model for Characterization of MCM-41 by Density Functional Theory.

ChemInform ◽  
2004 ◽  
Vol 35 (44) ◽  
Author(s):  
Bei Liu ◽  
Wenchuan Wang ◽  
Xianren Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Cylindrical Model ◽  
Mcm 41

scholarly journals Erratum: “Sc2@C70 rather than Sc2C2@C68: Density functional theory characterization of metallofullerene Sc2C70” [J. Chem. Phys. 137, 014308 (2012)]

2012 ◽  
Vol 137 (21) ◽  
pp. 219901 ◽  
Author(s):  
Hong Zheng ◽  
Xiang Zhao ◽  
Wei-Wei Wang ◽  
Tao Yang ◽  
Shigeru Nagase
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory
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