Calculation of hypershielding contribution to isotropic nitrogen shielding in strong magnetic fields
Hypershielding contributions to magnetic shielding of the nitrogen N nucleus have been evaluated for some nitroso (RNO) and isodiazene (R 1 R 2 NN) compounds in the presence of an external spatially uniform, time-independent magnetic field, accounting for cubic response via Rayleigh-Schrödinger pert...
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2009
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| 001 | PAPER-8768 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250314101001.0 | ||
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| 024 | 7 | |2 scopus |a 2-s2.0-66749124749 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Boyd, J. | |
| 245 | 1 | 0 | |a Calculation of hypershielding contribution to isotropic nitrogen shielding in strong magnetic fields |
| 260 | |c 2009 | ||
| 270 | 1 | 0 | |m Boyd, J.; Department of Biochemistry, South Parks Road, Oxford, 0X1 3QU, United Kingdom |
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a Hypershielding contributions to magnetic shielding of the nitrogen N nucleus have been evaluated for some nitroso (RNO) and isodiazene (R 1 R 2 NN) compounds in the presence of an external spatially uniform, time-independent magnetic field, accounting for cubic response via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Medium-size basis sets of gaugeless (that is, without gauge-including phase factors) Gaussian functions have been employed in a numerical test to show that the isotropic hypershielding contribution τ N B N , τ N = 1/2〈Σ N αβγδ 〉, eqs 2-4 in the text, to average nitrogen shielding in PhNO (τ N ≈ 1.1 × 10 -5 ppm T -2 ), (CH 3 ) 3 CNO (τ N ≈ 2.3 × 10 -5 ppm T -2 ), and (CH 3 ) 2 NN (τ N ≈ 4.4 × 10 -5 ppm T -2 ) are similar and quite large. For 15 N at the highest currently available high-resolution NMR field strength of 22.3 T (ω H /2π = 950 MHz, ω 15N / 2π = 96.3 MHz) the change due to the additional shielding contribution for these compounds is between ∼0.5 and ∼2 Hz to lower frequency (upfield). Employing modern NMR instrumentation, shielding perturbations of this magnitude are, in principle, within detection limits, although instrumental instabilities and other field-dependent shielding phenomena make unambiguous detection at different field strengths difficult. © 2009 American Chemical Society. |l eng | |
| 593 | |a Department of Biochemistry, South Parks Road, Oxford, 0X1 3QU, United Kingdom | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina | ||
| 593 | |a Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy | ||
| 593 | |a Carrera del Investigador del CONICET, Argentina | ||
| 700 | 1 | |a Pagola, G.I. | |
| 700 | 1 | |a Caputo, María Cristina | |
| 700 | 1 | |a Ferraro, Marta Beatriz | |
| 700 | 1 | |a Lazzeretti, P. | |
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