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Structure of Free Radical inγ-Irradiated 21-Hydroxyprogesterone (Deoxycorticosterone) Single Crystals. ESR/ENDOR and DFT Studies

100%
Szyczewski A., Pietrzak J., Möbius K.
Acta Physica Polonica A
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2005
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vol. 108
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issue 1
119-126
EN
Single crystals of 21-hydroxyprogesterone have been γ-irradiated at 295 K and studied using X-band ESR and ENDOR. The structure of the one type radical has been determined on the basis of an analysis of the angular variation of the spectra. This radical is formed by abstraction of the hydrogen atom from the C(6) carbon, while the unpaired electron is delocalised onto the system O(3), C(3), C(4), C(5), C(6). Hyperfine splitting constants and unpaired electron density distribution have been calculated for the proposed radical structure by using the Gaussian98 set of programs. The results are in very good agreement with the experimental data. The effect of the hydrogen bond and biological activity on the anisotropy of α-hyperfine splitting tensor have also been discussed.
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Spatial Localized Double-Quantum NMR Heteronuclear Coherence Transfer in Solids by Indirect Detection

100%
Demco D., Ardelean I.
Acta Physica Polonica A
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1996
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vol. 89
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issue 5-6
699-714
EN
The spatial localization of the double-quantum NMR heteronuclear coherence transfer in solids, in the presence of a main magnetic field gradient is analyzed. The indirect detection procedure by which the dipolar order of the abundant spin system with I=1/2 is transferred to the double-quantum coherence of the quadrupole nucleus with S=1 and back to the I-spin dipolar order is considered. The slice profile and the cross-relaxation rates are evaluated as a function of the experimental parameters and the sample relevant NMR quantities. The possibility to use this slice selective procedure for imaging and volume localized spectroscopy of quadrupole nuclei in high magnetic fields is discussed.
3
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Spatial Localized Single Quantum Heteronuclear Polarization Transfer

100%
Demco D. E., Ardelean I.
Acta Physica Polonica A
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1994
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vol. 86
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issue 3
407-425
EN
The existence of a strong spatial localization for the efficiency of cross-polarization by single quantum transition in the presence of a main field gradient was evidenced . The case of the solids with strong dipolar interactions has been analyzed. The slice profile of the transferred polarization was evaluated for different cross-polarization procedures. The spatial localization is superior as compared with the spin-locking slice selection method.
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