Could new U(ii) complexes be accessible via tuning hybrid heterocalix[4]arene? A theoretical study of redox and structural properties

2018 ◽  
Vol 47 (7) ◽  
pp. 2148-2151 ◽  
Author(s):  
Hong-Bo Zhao ◽  
Ming Zheng ◽  
Georg Schreckenbach ◽  
Qing-Jiang Pan
Keyword(s):  
Structural Properties ◽  
Theoretical Study ◽  
Building Blocks ◽  
Dft Study ◽  
Reduction Potentials ◽  
Uranium Complexes ◽  
Relativistic Dft

A relativistic DFT study unravels the possible accessibility of several intriguing divalent uranium complexes by tuning building blocks of hybrid heterocalix[4]arene, which are stabilized by δ(U–Ar) bonds and corroborated by computed UIII/II reduction potentials.

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.

scholarly journals Redox and structural properties of accessible actinide(ii) metallocalixarenes (Ac to Pu): a relativistic DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (45) ◽  
pp. 26880-26887 ◽  
Author(s):  
Shuai Niu ◽  
Hong-Xue Cai ◽  
Hong-Bo Zhao ◽  
Li Li ◽  
Qing-Jiang Pan
Keyword(s):  
Structural Properties ◽  
Reduction Potential ◽  
Dft Study ◽  
Relativistic Dft ◽  
Structural Bonding ◽  
Bonding Properties

DFT study reveals the trend of reduction potential of [AnL2]+/[AnL2] (An = Ac ∼ Pu), comparable to previously reported ones of AnIII/AnII and corroborated by calculations of relevant complexes and structural/bonding properties of [AnL2]+/0.

A relativistic DFT study of the electron affinity of the biscyclopentadienyl uranium complexes Cp∗2UX2

2010 ◽  
Vol 954 (1-3) ◽  
pp. 115-123 ◽  
Author(s):  
Aziz Elkechai ◽  
Samir Meskaldji ◽  
Abdou Boucekkine ◽  
Lotfi Belkhiri ◽  
Delphine Bouchet ◽  
...  
Keyword(s):  
Electron Affinity ◽  
Dft Study ◽  
Uranium Complexes ◽  
Relativistic Dft

Theoretical study of the structure and properties of Ni/V porphyrins under microwave electric field: A DFT study

Fuel ◽  
2020 ◽  
Vol 278 ◽  
pp. 118305
Author(s):  
Yuting Li ◽  
Hui Shang ◽  
Qi Zhang ◽  
Mostafa Elabyouki ◽  
Wenhui Zhang
Keyword(s):  
Electric Field ◽  
Theoretical Study ◽  
Dft Study ◽  
Structure And Properties

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

ChemPhysChem ◽  
2008 ◽  
Vol 9 (3) ◽  
pp. 445-453 ◽  
Author(s):  
Radovan Bast ◽  
Andreas Heßelmann ◽  
Paweł Sałek ◽  
Trygve Helgaker ◽  
Trond Saue
Keyword(s):  
Closed Shell ◽  
Dft Study ◽  
Frequency Dependent ◽  
Relativistic Dft ◽  
Dipole Polarizabilities
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