DFT Calculations of EPR Parameters in an Ionic Lattice of [M(CN)4]3-(M = Ni, Pd, Fe, Ru, Os) Complexes

2007 ◽  
Vol 111 (30) ◽  
pp. 7218-7222 ◽  
Author(s):  
Marcos C. Esteves ◽  
Ney V. Vugman ◽  
Alexandre A. Leitão ◽  
Carlos E. Bielschowsky
Keyword(s):  
Dft Calculations ◽  
Epr Parameters ◽  
Ionic Lattice

DFT calculations of the local structures and the EPR parameters for Rh2+ doped AO (A = Mg, Ca) crystals

2020 ◽  
Vol 534 ◽  
pp. 110734 ◽  
Author(s):  
Gao-Jun Zhang ◽  
Shao-Yi Wu ◽  
Chen-Hao Liang ◽  
Yi-Mei Fan ◽  
Ying-Jie Luo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Local Structures ◽  
Epr Parameters

The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) as Powder or Single Crystal

2017 ◽  
Vol 72 (11) ◽  
pp. 985-994 ◽  
Author(s):  
Chang-Chun Ding ◽  
Shao-Yi Wu ◽  
Yong-Qiang Xu ◽  
Li-Juan Zhang ◽  
Zhi-Hong Zhang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Density Functional ◽  
Hyperfine Coupling ◽  
Basis Sets ◽  
Functional Theory ◽  
Frequency Shifts ◽  
Paddle Wheel ◽  
Epr Parameters ◽  
Mayer Bond Order

AbstractDensity functional theory (DFT) calculations of the structures and the Cu2+g factors (gx, gy and gz ) and hyperfine coupling tensor A (Ax , Ay and Az ) were performed for the paddle-wheel (PW)-type binuclear copper(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) powder and single crystal. Calculations were carried out with the ORCA software using the functionals BHandHlyp, B3P86 and B3LYP with five different basis sets: 6-311g, 6-311g(d,p), VTZ, def-2 and def2-TZVP. Results were tested by the MPAD analysis to find the most suitable functional and basis sets. The electronic structure and covalency between copper and oxygen were investigated by the electron localisation function and the localised orbital locator as well as the Mayer bond order for the [CuO5] group. The optical spectra were theoretically calculated by the time-dependent DFT module and plotted by the Multiwfn program for the [CuO5] group and reasonably associated with the local structure in the vicinity of the central ion copper. In addition, the interactions between the OCNH2CH3, NH3 and H2O molecules and the uncoordinated PW copper(II) complex were studied, and the corresponding adsorption energies, the frequency shifts with respect to the free molecules and the changes of the Cu–Cu distances were calculated and compared with the relevant systems.

DFT calculations of the defect structures, electronic structures, and EPR parameters for three Rh2+centers in AgCl

2017 ◽  
Vol 56 (3) ◽  
pp. 196-209 ◽  
Author(s):  
Li-Na Wu ◽  
Shao-Yi Wu ◽  
Si-Ying Zhong ◽  
Li-Juan Zhang ◽  
Qin-Qin Tan
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Defect Structures ◽  
Epr Parameters
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