The electron spin resonance spectra of randomly oriented trifluoromethyl radicals in rare-gas matrices at low temperatures

Maruani, J.; McDowell, C. A.; Nakajima, Hideyasu; Raghunathan, P.

doi:10.1080/00268976800100431

Cited by 53 publications

(35 citation statements)

References 27 publications

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“…19.7 the experimental spectrum is well accounted for by the exact simulation with α = 17.8°, while the extra lines in the centre part could not be reproduced with second order perturbation theory in Fig. 19.7c, It is nevertheless remarkable that the 19 F hfc tensor of the ĊF 3 radical , could be accurately determined by an analysis of the X-band spectrum in rigid rare gas matrix at an early stage [64,65], in spite of the difficulties to obtain satisfactory simulations based on perturbation theory.…”

Section: Exact Simulation Methodsmentioning

confidence: 83%

“…Some applications involving EPR simulations of radiation induced radicals in low and high molecular fluorinated compounds, including the trifluoromethyl radical, are presented below. Quite large anisotropic splittings due to 19 F hyperfine structure were often observed [64][65][66][67][68][69], both for the neutral radicals formed in the pure systems and in matrices in which ionic radical species were frequently trapped.…”

Section: Exact Simulation Methodsmentioning

confidence: 98%

“…The trifluoromethyl radical, ĊF 3 The EPR spectra of UV-irradiated CF 3 I in rare gas matrices at 4.2 K were interpreted in terms of randomly oriented, non-inverting ĊF 3 radicals with nearly axial hfc tensors in early work [64,65]. The complex shape of the EPR spectrum was attributed to the different orientations of the principal directions of the three 19 F hfc tensors with equal, strongly anisotropic principal values.…”

Section: Exact Simulation Methodsmentioning

confidence: 99%

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Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Erickson

Lund

2014

Applications of EPR in Radiation Research

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Applications of EPR and ENDOR simulations of relevance in radiation research involving free radicals, radical pairs, triplet states and to less extent metal complexes are treated. Early fundamental work involving in situ radiolysis of liquids and stickplot analysis of spectra is reviewed, while single crystal analysis is only briefly discussed. The analysis of data obtained with continuous wave methods of species trapped in disordered solids, "powders" is emphasized. Simulations based on first and second order and exact theory are described and exemplified. Methods to obtain parameters for the dynamics of radicals in irradiated solids and for the simulation of spectra at microwave saturation are discussed. Procedures for the simulation of powder ENDOR spectra of radicals are described in detail, with special emphasis on the influence of nuclear quadrupole couplings due to nuclei with I ≥ 1. EPR and ENDOR simulation programs known to us are presented in an Appendix, including addresses for downloading when available.

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Section: Exact Simulation Methodsmentioning

confidence: 83%

Section: Exact Simulation Methodsmentioning

confidence: 98%

Section: Exact Simulation Methodsmentioning

confidence: 99%

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Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Erickson

Lund

2014

Applications of EPR in Radiation Research

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“…The free radical CF 3 too has been much studied [32,42,15,16]. Its parameters are anisotropic, with g = ca.…”

Section: Next We Examine Some Examples Of XL 3 Speciesmentioning

confidence: 98%

Magnetic resonance in systems with equivalent spin-1/2 nuclides. Part 1

Nokhrin

Weil

Howarth

2005

Journal of Magnetic Resonance

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“…The same method has been used for all other atoms. As an example the valence electron distribution is collected in table 2 for the same configuration for which the spin-density matrix was obtained and shown in Even if this distribution did not have so large an influence on the Slater coefficients in the case of the diboranyl radical, it is important to include this effect in radicals in which a large electron transfer between inequivalent atoms is obtained by INDO [8].…”

Section: Calculation Of Dipolar Coupling Tensormentioning

confidence: 99%

Theoretical investigation of the diboranyl radical [Bdot]₂H₅

Edlund

Sohma

1975

Molecular Physics

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Based on the structure of the neutral diboranyl (13,H5) radical, which was proposed from the analysis of E.S.R. spectra, the dipolar coupling tensors of the boron, the bridging hydrogen and the terminal hydrogens in this radical have been calculated by means of the analytical formulae for the dipolar integrals used by Barfield and others. The calculated dipolar tensors were found to be in good agreement with the experimental results. The calculations confirm the configuration proposed by Hasegawa and Sohma for the t~2H5 radical. INTRODUCTIONIn a previous work [1] y-irradiated powder and single crystals of diborane (B2H6) have been investigated by E.S.R. at 77 K. The generated radicals, which are located in two different sites depending on the crystal structure [2], were identified as neutral t}~H 5. By comparison between powder and single crystal spectra it was possible to determine the total hyperfine coupling tensors for the bridging hydrogen and the boron nuclei. The coupling for the terminal hydrogens was small and therefore only observable in special directions of the external magnetic field vector. Both from the relation between the theoretical values calculated by the I ND O-approximation method [3 ] and the experimentally obtained ones for the isotropic couplings of the bridging hydrogen and the boron nuclei and from the experimentally obtained directions of the principal axes corresponding to the largest value of the hyperfine coupling for the boron nuclei, Hasegawa and Sohma proposed a model (figure 1) for the generated ]}~H 5 radical. They found that the angle O, which is defined in figure 1, was about 100 ~ and the experimentally determined value of the angle % which also is defined in the same figure, had the value between 71 ~ and 74 ~ . We report here a more detailed theoretical investigation of this radical, in which both the isotropic and the anisotropic coupling are calculated in order to find the configuration which gives the best fit to the experimental results.

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The electron spin resonance spectra of randomly oriented trifluoromethyl radicals in rare-gas matrices at low temperatures

Cited by 53 publications

References 27 publications

Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Magnetic resonance in systems with equivalent spin-1/2 nuclides. Part 1

Theoretical investigation of the diboranyl radical [Bdot]₂H₅

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The electron spin resonance spectra of randomly oriented trifluoromethyl radicals in rare-gas matrices at low temperatures

Cited by 53 publications

References 27 publications

Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Magnetic resonance in systems with equivalent spin-1/2 nuclides. Part 1

Theoretical investigation of the diboranyl radical [Bdot]2H5

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Theoretical investigation of the diboranyl radical [Bdot]₂H₅