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.

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.

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

DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis

2008 ◽  
Vol 27 (23) ◽  
pp. 6043-6045 ◽  
Author(s):  
Christopher N. Rowley ◽  
Edwin F. van der Eide ◽  
Warren E. Piers ◽  
Tom K. Woo
Keyword(s):  
Structural Properties ◽  
Olefin Metathesis ◽  
Dft Study

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
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