Elucidating the structure of a high-spin σ-phenyliron(iii) species in a live FeCl3–PhZnCl reaction system

2018 ◽  
Vol 54 (12) ◽  
pp. 1481-1484 ◽  
Author(s):  
Zhiliang Huang ◽  
Dongchao Zhang ◽  
Jyh-Fu Lee ◽  
Aiwen Lei
Keyword(s):  
Density Functional ◽  
Reaction System ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
System P ◽  
First Time ◽  
X Ray Absorption ◽  
Electron Paramagnetic

Characterization of σ-aryliron(iii) species in a live reaction system: an unknown sextet Ph(THF)FeCl2 species was well-characterized in a live FeCl3–PhZnCl reaction system for the first time by Raman, in situ IR, electron paramagnetic resonance (EPR), X-ray absorption spectroscopic (XAS) and density functional theory (DFT) calculations.

The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFT

2015 ◽  
Vol 17 (31) ◽  
pp. 20331-20337 ◽  
Author(s):  
Marat Gafurov ◽  
Timur Biktagirov ◽  
Georgy Mamin ◽  
Elena Klimashina ◽  
Valery Putlayev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hydroxyapatite Nanoparticles ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Pulsed Epr ◽  
Pulsed Electron Paramagnetic Resonance ◽  
Electron Paramagnetic ◽  
Oppositely Charged

The interplay of oppositely charged substitutions in the structure of hydroxyapatite nanopowders is investigated by pulsed electron paramagnetic resonance and ab initio density functional theory calculations.

scholarly journals Local and electronic structure around Ga in CdTe: evidence of DX- and A-centers

2012 ◽  
Vol 20 (1) ◽  
pp. 166-171
Author(s):  
Vasil Koteski ◽  
Jelena Belošević-Čavor ◽  
Petro Fochuk ◽  
Heinz-Eberhard Mahnke
Keyword(s):  
Density Functional ◽  
Plane Waves ◽  
Lattice Relaxation ◽  
Defect Structures ◽  
Functional Theory ◽  
Edge Structure ◽  
X Ray ◽  
First Time ◽  
X Ray Absorption ◽  
Good Agreement

The lattice relaxation around Ga in CdTe is investigated by means of extended X-ray absorption spectroscopy (EXAFS) and density functional theory (DFT) calculations using the linear augmented plane waves plus local orbitals (LAPW+lo) method. In addition to the substitutional position, the calculations are performed for DX- and A-centers of Ga in CdTe. The results of the calculations are in good agreement with the experimental data, as obtained from EXAFS and X-ray absorption near-edge structure (XANES). They allow the experimental identification of several defect structures in CdTe. In particular, direct experimental evidence for the existence of DX-centers in CdTe is provided, and for the first time the local bond lengths of this defect are measured directly.

scholarly journals DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites

2018 ◽  
Vol 4 (4) ◽  
pp. 55 ◽  
Author(s):  
Giuseppe Sciortino ◽  
Giuseppe Lubinu ◽  
Jean-Didier Maréchal ◽  
Eugenio Garribba
Keyword(s):  
Binding Sites ◽  
Density Functional ◽  
Computational Procedure ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Protein Binding Sites ◽  
The Mean ◽  
Hamiltonian Parameters ◽  
Electron Paramagnetic

With the aim to provide a general protocol to interpret electron paramagnetic resonance (EPR) spectra of paramagnetic copper(II) coordination compounds, density functional theory (DFT) calculations of spin Hamiltonian parameters g and A for fourteen Cu(II) complexes with different charges, donor sets, and geometry were carried out using ORCA software. The performance of eleven functionals was tested, and on the basis of the mean absolute percent deviation (MAPD) and standard deviation (SD), the ranking of the functionals for Az is: B3LYP > B3PW91 ~ B3P86 > PBE0 > CAM-B3LYP > TPSSh > BH and HLYP > B2PLYP > MPW1PW91 > ω-B97x-D >> M06; and for gz is: PBE0 > BH and HLYP > B2PLYP > ω-B97x-D > B3PW91~B3LYP~B3P86 > CAM-B3LYP > TPSSh~MPW1PW91 >> M06. With B3LYP the MAPD with respect to A z exp t l is 8.6% with a SD of 4.2%, while with PBE0 the MAPD with respect to g z exp t l is 2.9% with a SD of 1.1%. The results of the validation confirm the fundamental role of the second order spin-orbit contribution to Az. The computational procedure was applied to predict the values of gz and Az of the adducts formed by Cu(II) with albumin and two fragments of prion protein, 106–126 and 180–193.

Distribution of the unpaired electron in neutral bis(phthalocyaninato) yttrium double-deckers: An experimental and theoretical combinative investigation

2018 ◽  
Vol 22 (01n03) ◽  
pp. 165-172 ◽  
Author(s):  
Xin Chen ◽  
Yuxiang Chen ◽  
Ming Bai ◽  
Chiming Wang ◽  
Dongdong Qi ◽  
...  
Keyword(s):  
Unpaired Electron ◽  
Density Functional ◽  
Population Distribution ◽  
Experimental Methods ◽  
Molecular Structures ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Double Decker ◽  
Tetrapyrrole Chromophores ◽  
Electron Paramagnetic

The location of the unpaired electron in neutral bis(phthalocyaninato) yttrium double-decker complexes, with different substituents, has been studied on the basis of both experimental methods and density functional theory (DFT) calculations over the molecular structures, atomic charges, electronic absorption, infrared spectra, and electron paramagnetic resonance. The results reveal the location of the unpaired electron mainly on the carbon atoms of both tetrapyrrole chromophores with the population distribution obviously affected by the peripheral substituents.

scholarly journals Characterization of neutrophilb-type cytochrome in situ by electron paramagnetic resonance spectroscopy

FEBS Letters ◽  
1991 ◽  
Vol 281 (1-2) ◽  
pp. 130-132 ◽  
Author(s):  
Ikuko Ueno ◽  
Satoshi Fujii ◽  
Hiroaki Ohya-Nishiguchi ◽  
Tetsutaro Iizuka ◽  
Shiro Kanegasaki
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Electron Paramagnetic Resonance Spectroscopy ◽  
Resonance Spectroscopy ◽  
Paramagnetic Resonance ◽  
Electron Paramagnetic

Redox Levels of a closo-Osmaborane: A Density Functional Theory, Electron Paramagnetic Resonance and Electrochemical Study

2015 ◽  
Vol 54 (9) ◽  
pp. 4292-4302 ◽  
Author(s):  
Alexandr N. Simonov ◽  
John F. Boas ◽  
Melissa A. Skidmore ◽  
Craig M. Forsyth ◽  
Elena Mashkina ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Paramagnetic Resonance ◽  
Density Functional ◽  
Electrochemical Study ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Electron Paramagnetic
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