Structure of Radical Cations of Saturated Heterocyclic Compounds with Two Heteroatoms As Studied by Electron Paramagnetic Resonance, Electron−Nuclear Double Resonance, and Density Functional Theory Calculations

2005 ◽  
Vol 109 (28) ◽  
pp. 6166-6173 ◽  
Author(s):  
Kirill B. Nuzhdin ◽  
Sergej V. Nesterov ◽  
Daniil A. Tyurin ◽  
Vladimir I. Feldman ◽  
Liu Wei ◽  
...  
Keyword(s):  
Heterocyclic Compounds ◽  
Density Functional ◽  
Double Resonance ◽  
Radical Cations ◽  
Density Functional Theory Calculations ◽  
Electron Nuclear Double Resonance ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Electron Paramagnetic ◽  
Resonance Electron

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 Probing the C 60 triplet state coupling to nuclear spins inside and out

2013 ◽  
Vol 371 (1998) ◽  
pp. 20120475 ◽  
Author(s):  
Vasileia Filidou ◽  
Salvatore Mamone ◽  
Stephanie Simmons ◽  
Steven D. Karlen ◽  
Harry L. Anderson ◽  
...  
Keyword(s):  
Small Molecules ◽  
Density Functional ◽  
Double Resonance ◽  
Nuclear Spins ◽  
Electron Nuclear Double Resonance ◽  
Paramagnetic Resonance ◽  
Endohedral Fullerenes ◽  
New Class ◽  
Pulsed Electron Paramagnetic Resonance ◽  
Electron Paramagnetic

The photoexcitation of functionalized fullerenes to their paramagnetic triplet electronic state can be studied by pulsed electron paramagnetic resonance (EPR) spectroscopy, whereas the interactions of this state with the surrounding nuclear spins can be observed by a related technique: electron nuclear double resonance (ENDOR). In this study, we present EPR and ENDOR studies on a functionalized exohedral fullerene system, dimethyl[9-hydro (C60-Ih)[5,6]fulleren-1(9 H )-yl]phosphonate (DMHFP), where the triplet electron spin has been used to hyperpolarize, couple and measure two nuclear spins. We go on to discuss the extension of these methods to study a new class of endohedral fullerenes filled with small molecules, such as H 2 @C 60 , and we relate the results to density functional calculations.

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