Relativistic DFT Probe for Reaction Energies and Electronic/Bonding Properties of Polypyrrolic Hetero-Bimetallic Actinide Complexes: Effects of Uranyl endo-Oxo Functionalization

2021 ◽  
Vol 60 (8) ◽  
pp. 5747-5756
Author(s):  
Xiu-Jun Zheng ◽  
Raza Ullah Shah Bacha ◽  
Dong-Mei Su ◽  
Qing-Jiang Pan
Keyword(s):  
Relativistic Dft ◽  
Bonding Properties ◽  
Reaction Energies

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.

On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations

2020 ◽  
Vol 22 (25) ◽  
pp. 14268-14275
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Nickolas D. Charistos ◽  
R. Bruce King ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Neutral Species ◽  
Endohedral Fullerenes ◽  
Relativistic Dft ◽  
Bonding Properties

The resulting M@C60 endohedral fullerenes are 66-π electron neutral species exhibiting bonding properties and electronic structure mimicking the aromaticity and diamagnetic insulator behavior of alkali-C606− phases.

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site

2021 ◽  
Author(s):  
Attila Kovács ◽  
Zoltán Varga
Keyword(s):  
Aqueous Solution ◽  
Metal Ion ◽  
Density Functional ◽  
Molecular Level ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Coordination Site ◽  
Additional Ligand ◽  
Ligand Coordination ◽  
Bonding Properties

AbstractThe feasibility of an additional ligand coordination at the 11th coordination site of actinium, lanthanum, and lutetium ions in 10-fold coordinated macropa complexes has been studied by means of density functional theory calculations. The study covered the two main macropa conformers, Δ(δλδ)(δλδ) and Δ(λδλ)(λδλ), favoured by larger (Ac3+, La3+) and smaller (Lu3+) ions, respectively. At the molecular level, the coordination of H2O is the most favourable to the largest Ac3+ while only slightly less to La3+. Protonation of the picoline arms enhances the coordination by shifting the metal ion closer to the open site of the ligand. The choice of macropa conformer has only a slight influence on the strength and bonding properties of the H2O coordination. Aqueous solution environment decreases considerably the energy gain of H2O coordination at the 11th coordination site.

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