Investigation of the nitrogen hyperfine coupling of the second stable radical in γ-irradiated l-alanine crystals by 2D-HYSCORE spectroscopy

Maltar-Strmečki, Nadica; Rakvin, Boris

doi:10.1016/j.jmr.2012.06.009

Cited by 3 publications

(6 citation statements)

References 57 publications

(65 reference statements)

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“…The overall agreement of simulations with the experiment is remarkably good, which can be attributed to the weak anisotropy of the majority of the spin Hamiltonian parameters. Inclusion of the 14 N HF tensors from refs and in the simulations did not lead to noticeable improvements in the agreement with the experiment. Inspection of the EIE spectra and corresponding simulations reveals that the discrepancies are largest for the R1 component, which exhibits the anisotropic α-interaction.…”

Section: Resultsmentioning

confidence: 74%

“…Inclusion of the 14 N HF tensors from Refs. [13] and [14] in the simulations did not lead to noticeable improvements in the agreement with the experiment. Inspection of the EIE spectra and corresponding simulations reveals that the discrepancies are largest for the R1 component, which exhibits the anisotropic α-interaction.…”

Section: Iiib Endor-induced Eprmentioning

confidence: 70%

“…For these reasons, the 14 N interactions of R1 and R2 were experimentally determined by Rakvin and Maltar-Strmečki using pulsed EPR spectroscopy. 13,14 Density functional theory (DFT) calculations and related methods, alongside general radiation chemistry principles, have and are still employed to unravel the radiation chemistry of the radicals in irradiated alanine. First computational studies of these radicals were primarily concerned with determining their geometries on isolated molecules.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the structural information that these interactions encode provides additional evidence of the radical models. For these reasons, the 14 N interactions of R1 and R2 were experimentally determined by Rakvin and Maltar-Strmecǩi using pulsed EPR spectroscopy. 13,14 Density functional theory (DFT) calculations and related methods, alongside general radiation chemistry principles, have and are still employed to unravel the radiation chemistry of the radicals in irradiated alanine.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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ENDOR-Induced EPR of Disordered Systems: Application to X-Irradiated Alanine

et al. 2018

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The electron paramagnetic resonance (EPR) spectra of radiation-induced radicals in organic solids are generally composed of multiple components that largely overlap due to their similar weak g anisotropy and a large number of hyperfine (HF) interactions. Such properties make these systems difficult to study using standard cw EPR spectroscopy even in single crystals. Electron-nuclear double-resonance (ENDOR) spectroscopy is a powerful and widely used complementary technique. In particular, ENDOR-induced EPR (EIE) experiments are useful for separating the overlapping contributions. In the present work, these techniques were employed to study the EPR spectrum of stable radicals in X-irradiated alanine, which is widely used in dosimetric applications. The principal values of all major proton HF interactions of the dominant radicals were determined by analyzing the magnetic field dependence of the ENDOR spectrum at 50 K, where the rotation of methyl groups is frozen. Accurate simulations of the EPR spectrum were performed after the major components were separated using an EIE analysis. As a result, new evidence in favor of the model of the second dominant radical was obtained.

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Section: Resultsmentioning

confidence: 74%

Section: Iiib Endor-induced Eprmentioning

confidence: 70%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

ENDOR-Induced EPR of Disordered Systems: Application to X-Irradiated Alanine

et al. 2018

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ESR Characterization of Organic Free Radicals in Crude Oil and By‐Products

Piccinato

Guedes

Mauro

2017

Analytical Characterization Methods for Crude Oiland Related Products

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ESR and calculations on electronic structure of phenalenyl and phenalenyl derivative radicals

Piccinato

Costa

Ota

et al. 2014

Magnetic Reson in Chemistry

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Calculations on electronic structure of the perinaphthenyl radical and phenalenyl derivative radicals responsible for the composition of the ESR spectrum of marine diesel under heating were performed to obtain support for the experimental ESR results. The parameters calculated were the hyperfine coupling constants (A), which were then used for comparison with the experimental data. The energy-minimized structures were obtained using the density functional theory method. In all cases, the symmetry system was taken into account in theoretical calculations. The differences between experimental and theoretical values were below 7% for nearest hydrogens in molecules, named hyperfine coupling constant A (first neighbors) and 18% for farthest hydrogens atoms named hyperfine coupling constants A' (second neighbors), for all structures analyzed.

show abstract

Investigation of the nitrogen hyperfine coupling of the second stable radical in γ-irradiated l-alanine crystals by 2D-HYSCORE spectroscopy

Cited by 3 publications

References 57 publications

ENDOR-Induced EPR of Disordered Systems: Application to X-Irradiated Alanine

ENDOR-Induced EPR of Disordered Systems: Application to X-Irradiated Alanine

ESR Characterization of Organic Free Radicals in Crude Oil and By‐Products

ESR and calculations on electronic structure of phenalenyl and phenalenyl derivative radicals

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