Charge transport mediated by d-orbitals in transition metal complexes

2008 ◽  
pp. 247-249 ◽  
Author(s):  
Youngu Lee ◽  
Shengwen Yuan ◽  
Arturo Sanchez ◽  
Luping Yu
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Charge Transport ◽  
Transition Metal Complexes ◽  
D Orbitals

Mechanism of Electrochemical Charge Transport in Individual Transition Metal Complexes

2006 ◽  
Vol 128 (51) ◽  
pp. 17132-17138 ◽  
Author(s):  
Tim Albrecht ◽  
Adrian Guckian ◽  
Alexander M. Kuznetsov ◽  
Johannes G. Vos ◽  
Jens Ulstrup
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Charge Transport ◽  
Transition Metal Complexes

Estimation of Effective Parameters for the Transition-Metal Complexes by Mapping Self-Interaction Correction onto GGA+U

2020 ◽  
Author(s):  
Jae-Hyeon Parq
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Computational Cost ◽  
Localized Orbitals ◽  
Basis Sets ◽  
Effective Parameters ◽  
Hubbard U ◽  
Response Method ◽  
D Orbitals

<div><div>We propose a method to calculate the Hubbard U parameter in GGA+U or the α pa</div><div>rameter in the atomic self-interaction correction (ASIC) scheme for transition-metal</div><div>d orbitals by mapping the self-interaction correction (SIC) onto GGA+U, which is</div><div>suitable for atom-centered basis sets. SIC can offer a substitute for the Hubbard</div><div>U parameter in GGA+U, although its usage should be limited considering the dif</div><div>ferences between GGA+U and SIC. Approximations to reduce computational cost</div><div>for self-interaction (SI) corrected localized orbitals are deduced from the properties</div><div>of the unitary transformation in SIC and the atomic likeness of molecular orbitals</div><div>dominated by transition-metal d orbitals, and the parameters are obtained from the</div><div>approximate forms of the localized orbitals. First-row transition-metal complexes</div><div>were tested, and the results are comparable to experimental measurements and pre</div><div>vious calculations. Our method does not guarantee better results than those of</div><div>the linear response method or hybrid functionals, but mapping from SIC suppresses</div><div>overestimation of the U parameter to obtain proper geometries and energies for Fe</div><div>porphyrin-imidazole, Fe-porphyrin-CO and FeO2 modeling</div></div>

scholarly journals Estimation of Effective Parameters for the Transition-Metal Complexes by Mapping Self-Interaction Correction onto GGA+U

2020 ◽  
Author(s):  
Jae-Hyeon Parq
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Computational Cost ◽  
Localized Orbitals ◽  
Basis Sets ◽  
Effective Parameters ◽  
Hubbard U ◽  
Response Method ◽  
D Orbitals

<div><div>We propose a method to calculate the Hubbard U parameter in GGA+U or the α pa</div><div>rameter in the atomic self-interaction correction (ASIC) scheme for transition-metal</div><div>d orbitals by mapping the self-interaction correction (SIC) onto GGA+U, which is</div><div>suitable for atom-centered basis sets. SIC can offer a substitute for the Hubbard</div><div>U parameter in GGA+U, although its usage should be limited considering the dif</div><div>ferences between GGA+U and SIC. Approximations to reduce computational cost</div><div>for self-interaction (SI) corrected localized orbitals are deduced from the properties</div><div>of the unitary transformation in SIC and the atomic likeness of molecular orbitals</div><div>dominated by transition-metal d orbitals, and the parameters are obtained from the</div><div>approximate forms of the localized orbitals. First-row transition-metal complexes</div><div>were tested, and the results are comparable to experimental measurements and pre</div><div>vious calculations. Our method does not guarantee better results than those of</div><div>the linear response method or hybrid functionals, but mapping from SIC suppresses</div><div>overestimation of the U parameter to obtain proper geometries and energies for Fe</div><div>porphyrin-imidazole, Fe-porphyrin-CO and FeO2 modeling</div></div>

Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

2020 ◽  
Vol 7 (3) ◽  
pp. 786-794 ◽  
Author(s):  
Jingqi Han ◽  
Kin-Man Tang ◽  
Shun-Cheung Cheng ◽  
Chi-On Ng ◽  
Yuen-Kiu Chun ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Carbene Complexes ◽  
New Class

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
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