A Relativistic DFT Study of Mixed Oxo-Imido Uranium Complexes of Polypyrrolic Macrocycle: Structure, Vibrational Spectrum and Oxo/Imido Exchange Reaction

2016 ◽  
Vol 74 (8) ◽  
pp. 683 ◽  
Author(s):  
Siwei Zhao ◽  
Yuxi Zhong ◽  
Yuanru Guo ◽  
Hongxing Zhang ◽  
Qingjiang Pan
Keyword(s):  
Vibrational Spectrum ◽  
Exchange Reaction ◽  
Dft Study ◽  
Uranium Complexes ◽  
Relativistic Dft

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

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.

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

Pacman-Like Alkaliated Actinyl Complexes of a Polypyrrolic Macrocycle: A Relativistic DFT Study

2017 ◽  
Vol 2 (23) ◽  
pp. 6801-6810 ◽  
Author(s):  
Yan-Ting Bi ◽  
Yu-Xi Zhong ◽  
Bai-Bin Zhou ◽  
Qing-Jiang Pan
Keyword(s):  
Dft Study ◽  
Relativistic Dft

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

A relativistic DFT study of one-bond fluorine-X indirect spin–spin coupling tensors

2004 ◽  
Vol 42 (S1) ◽  
pp. S158-S167 ◽  
Author(s):  
Kirk W. Feindel ◽  
Roderick E. Wasylishen
Keyword(s):  
Spin Coupling ◽  
Dft Study ◽  
Relativistic Dft ◽  
Spin Spin Coupling

scholarly journals Cyanide linkage isomerism in cerium(III) and uranium(III) complexes. A relativistic DFT study

2017 ◽  
Vol 847 ◽  
pp. 82-89 ◽  
Author(s):  
Yamina Bouzidi ◽  
Lotfi Belkhiri ◽  
Michel Ephritikhine ◽  
Jean-François Halet ◽  
Abdou Boucekkine
Keyword(s):  
Dft Study ◽  
Linkage Isomerism ◽  
Relativistic Dft

Molecular structure and vibrational spectrum of N-methylpyrrolidine betaine hydrogen chloride: experimental and DFT study

2000 ◽  
Vol 23 (1) ◽  
pp. 1-11 ◽  
Author(s):  
Mirosław Szafran ◽  
Jacek Koput ◽  
Zofia Dega-Szafran ◽  
Józef S Kwiatkowski
Keyword(s):  
Molecular Structure ◽  
Vibrational Spectrum ◽  
Hydrogen Chloride ◽  
Dft Study
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