EPR Spectroscopy Elucidates the Electronic Structure of [FeV(O)(TAML)] Complexes

2021 ◽  
Author(s):  
Yujeong Kim ◽  
Jin Kim ◽  
Linh. K. Nguyen ◽  
Yong-Min Lee ◽  
Wonwoo Nam ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Epr Spectroscopy ◽  
Macrocyclic Ligands ◽  
Spin Hamiltonian ◽  
Pulse Epr ◽  
Hamiltonian Parameters

Multifrequency, multitechnique pulse EPR spectroscopy was employed to unravel the spin Hamiltonian parameters of 17O in the [FeV=O] moiety with two different tetraamido macrocyclic ligands (TAMLs), [FeV(O)(TAML-1)]– (1, H4(TAML-1) =...

scholarly journals Aminoxyl Radicals of B/P Frustrated Lewis Pairs: Refinement of the Spin-Hamiltonian Parameters by Field- and Temperature-Dependent Pulsed EPR Spectroscopy

PLoS ONE ◽  
2016 ◽  
Vol 11 (6) ◽  
pp. e0157944 ◽  
Author(s):  
Marcos de Oliveira ◽  
Robert Knitsch ◽  
Muhammad Sajid ◽  
Annika Stute ◽  
Lisa-Maria Elmer ◽  
...  
Keyword(s):  
Epr Spectroscopy ◽  
Spin Hamiltonian ◽  
Frustrated Lewis Pairs ◽  
Temperature Dependent ◽  
Pulsed Epr ◽  
Hamiltonian Parameters ◽  
Aminoxyl Radicals ◽  
Lewis Pairs

Electronic structure calculations of ESR parameters of melanin units

2015 ◽  
Vol 17 (11) ◽  
pp. 7264-7274 ◽  
Author(s):  
Augusto Batagin-Neto ◽  
Erika Soares Bronze-Uhle ◽  
Carlos Frederico de Oliveira Graeff
Keyword(s):  
Electrical Conductivity ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters ◽  
Structure Calculations

Electronic structure calculations were employed to evaluate spin hamiltonian parameters of distinct monomers and dimers of melanin. The results bring valuable insights regarding the nature of the sub-structures responsible for the intrinsic paramagnetism observed in this biomaterial and their roles in electrical conductivity.

Probing the electronic structure of a copper(ii) complex by CW- and pulse-EPR spectroscopy

2017 ◽  
Vol 46 (26) ◽  
pp. 8458-8475 ◽  
Author(s):  
Zoi G. Lada ◽  
Yiannis Sanakis ◽  
Catherine P. Raptopoulou ◽  
Vassilis Psycharis ◽  
Spyros P. Perlepes ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Epr Spectroscopy ◽  
Pulse Epr

The electronic structure of a mononuclear octahedral copper(ii) complex has been studied using CW EPR spectroscopy and other advanced methods including Davies ENDOR and HYSCORE (1H and 13C) spectroscopy.

EPR Spectroscopy of [Fe2O2(5-Et3-TPA)2]3+:  Electronic Origin of the Unique Spin-Hamiltonian Parameters of the Fe2III,IVO2Diamond Core

2003 ◽  
Vol 42 (20) ◽  
pp. 6489-6496 ◽  
Author(s):  
Andrew J. Skulan ◽  
Melissa A. Hanson ◽  
Hua-fen Hsu ◽  
Yanhong Dong ◽  
Lawrence Que, ◽  
...  
Keyword(s):  
Epr Spectroscopy ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters ◽  
Unique Spin

scholarly journals Oxovanadium(IV) complexes of bromo-and methoxy substituted N1,N4-diarylidene-S-methylthiosemicarbazones

2006 ◽  
Vol 4 (1) ◽  
pp. 149-159 ◽  
Author(s):  
Tülay. Demirci ◽  
Yüksel Köseoğlu ◽  
Sadik Güner ◽  
Bahri Ülküseven
Keyword(s):  
Epr Spectroscopy ◽  
Magnetic Measurements ◽  
Energy Levels ◽  
Orbital Energy ◽  
Spin Hamiltonian ◽  
X Band ◽  
Solid Compounds ◽  
Hamiltonian Parameters ◽  
Vanadium Ions ◽  
Template Reaction

AbstractFour new oxovanadium(IV) compounds were prepared by template reaction of salicyl-, 5-bromosalicyl-and 3-methoxysalicyl-aldehyde S-methylthiosemicarbazones with 2-hydroxy-, 5-bromo-2-hydroxy-and 3-methoxy-2-hydroxy-benzaldehyde in various combinations. The compounds were isolated as stable solid compounds with general formula [VO(L)] and characterized by elemental analysis, conductivity and magnetic measurements, electronic, IR and EPR spectroscopy. The X-band EPR signals recorded from powder forms of all samples have a single asymmetric line shape and theoretical fit studies proved the presence of axial symmetry around the paramagnetic vanadium ions. The anisotropic Lande splitting factors take values of g‖ < g⊥ < ge = 2.0023. Orbital energy levels for magnetic electrons were determined from theoretically well fitted Spin Hamiltonian parameters. The EPR spectra recorded from solution forms almost have isotropic character.

ESR STUDY OF SPIN-HAMILTONIAN PARAMETERS AND CRYSTAL FIELD ENERGY LEVELS FOR THE LOW C3 SYMMETRY Fe3+ CENTER IN GREEN SAPPHIRE CRYSTALS AND POWDER

2007 ◽  
Vol 21 (04) ◽  
pp. 225-236 ◽  
Author(s):  
P. LIMSUWAN ◽  
N. UDOMKAN ◽  
P. WINOTAI
Keyword(s):  
Rotation Angle ◽  
Energy Levels ◽  
Heat Treating ◽  
Esr Spectra ◽  
Field Energy ◽  
Hamiltonian Matrix ◽  
Magnetic Field Direction ◽  
Spin Hamiltonian ◽  
Corundum Structure ◽  
Hamiltonian Parameters

In this report, Fe 3+ impurity ions present in green sapphire ( Al 2 O 3) were studied experimentally, by heating a light green sapphire in flowing oxygen atmosphere for 12 h from 1200, 1300, 1400, 1500 and 1600°C, respectively. Electron spin resonance (ESR) spectra in X-band (~9.45 GHz ) were recorded by mounting the crystal with the c-axis perpendicular (θ = 90°) to the magnetic field direction. The spectra were recorded and simulated by a numerical diagonalization of spin Hamiltonian matrix in the range from 0 to 180 degrees for every 15 degrees of rotation angle (φ). In our case, only the last two sets of peaks strongly depend on the rotation angle (φ), and each exhibits C 3 symmetry due to two magnetically inequivalent Fe 3+ sites in the corundum structure. For polycrystalline ESR spectra, seven main Fe 3+ ESR absorption peaks occur at the resonance magnetic fields of 100.20, 310.24, 486.80, 525.00, 550.60, 761.00 and 777.00 mT respectively. Specifically, ESR signals show that the number of paramagnetic Fe 3+ ions increase roughly linearly with the heat treating temperature, having the [Formula: see text] ratio ~1.41 at 1600°C.

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