Calculation of the 14N and 2H quadrupole coupling tensor in trimeric imidazole

Palmer, Michael H.; Scott, Fiona E.; Smith, J. A. S.

doi:10.1016/0301-0104(83)80002-0

Cited by 34 publications

(15 citation statements)

References 18 publications

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“…15 N equipped with a 7 mm Doty standard probe. On the Bruker MSL 300 and CXP 90 spectrometers a Bruker B-VT-1000 temperature unit was used to control the temperature of the bearing gas stream and a laboratorybuilt heat exchanger to achieve low temperatures.…”

Section: Spectramentioning

confidence: 99%

“…2 -4 Concerning the quadrupolar spin-1 14 N nucleus, all examples reported in the literature concerning organic compounds show this phenomenon through coupling with the observed 13 C nucleus. Here, we describe this effect on the much less common nucleus 15 N using 15 N-labelled compounds. Only one previous report, by one of us, has been published concerning hydrazine sulfate and a hydrazone.…”

Section: Introductionmentioning

confidence: 99%

“…Perturbation theory is a very useful aid in calculating the values of the expected line positions when the ratio / S between the quadrupole coupling constant and the resonance frequency S of the quadrupolar nucleus does not exceed 1. 6,7 In this paper we report the results of variable-field and variable-temperature 15 N cross-polarization magic angle spinning (CP/MAS) NMR studies of substituted pyrazoles (Scheme 1). We present both qualitative and quantitative data concerning the 14 N, 15 N residual dipolar couplings and a second-order perturbation approach which is used to determine the splittings induced on the 15 N signals by neighbouring nitrogens.…”

Section: Introductionmentioning

confidence: 99%

“…Equation (2) is applicable to cases where not only the quadrupole coupling constant is small compared with the Zeeman frequency S , but also when there are reasons to expect both the indirect coupling J and the anisotropy J between I and S nuclei to be negligible in comparison with D. This situation is expected to occur on the residual 15 N, 14 N coupling as well as the 13 C, 14 N coupling. 1 On the other hand, when coupling to heavy atoms is involved, both J and J can be significant compared with D.…”

Section: Introductionmentioning

confidence: 99%

“…6 Equation (2) relates the observed 15 N CP/MAS NMR splitting for 15 N nuclei which are spatially close to 14 N nuclei, with a series of structural r,˛D,ˇD and energetic , S , Á parameters. Knowledge of these parameters allows one to calculate the magnitude of the expected splitting.…”

Section: Introductionmentioning

confidence: 99%

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Combined variable-temperature and variable-field15N cross-polarization magic angle spinning NMR study of15N,14N residual dipolar coupling in pyrazole derivatives

et al. 2000

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A study of the residual dipolar 15N,14N coupling observed in 15N cross‐polarization magic angle spinning NMR spectra at variable temperature and variable field in 1‐amino‐ and 1‐nitropyrazole is reported. Residual dipolar 15N,14N coupling is present in high‐resolution 15N spectra as an asymmetric (2 : 1) doublet induced by the quadrupolar 14N neighbouring nitrogen on the corresponding 15N signal. The observed spectral splittings were theoretically established by means of a second‐order perturbing treatment of the complete Hamiltonian. X‐ray diffraction and NQR data and theoretical calculations, in conjunction with several assumptions regarding the quadrupole tensor at each 14N site, were used to obtain successful splitting values. Copyright © 2000 John Wiley & Sons, Ltd.

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Section: Spectramentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Combined variable-temperature and variable-field15N cross-polarization magic angle spinning NMR study of15N,14N residual dipolar coupling in pyrazole derivatives

et al. 2000

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The Calculation of Electric Field Gradients byab initioMethods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants

Palmer

1998

Encyclopedia of Computational Chemistry

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The electric field gradient, a 1‐electron operator, is discussed in relation to electronic structure calculations. For atoms which have spin $> 1/2$ , this property leads to the spectroscopically important effect of nuclear quadrupole coupling. These second rank tensor elements are present in diverse spectral determinations, and yield important information concerning the electron distribution in the molecule under study. The nature of the phenomenon is discussed in relation to both atomic and molecular structure, and the results of many studies in vapour, liquid and solid state investigations are given.

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Analysis of ¹³C, ¹⁴N residual dipolar coupling in the ¹³C CP/MAS NMR spectra of ribonucleosides

Olivieri

Frydman

Grasselli

et al. 1988

Magnetic Reson in Chemistry

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I3C CP/MAS NMR spectra of nitrogen-containing compounds often show complex signals when recorded at low field strengths. This effect is due to the 13C, '"N residual dipolar coupling which is not averaged to zero by magic-angle spinning. Solidstate 13C NMR spectra at 25 MHz of ribonucleosides are analysed on the basis of the isotropic chemical shifts measured at 50 MHz, together with the asymmetric splittings caused by the presence of 14N calculated using a first-order equation. X-ray diffraction and NQR data, together with several assumptions regarding the quadrupole tensor at each '"N site, are used to obtain a successful spectral simulation.

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Calculation of the 14N and 2H quadrupole coupling tensor in trimeric imidazole

Cited by 34 publications

References 18 publications

Combined variable-temperature and variable-field15N cross-polarization magic angle spinning NMR study of15N,14N residual dipolar coupling in pyrazole derivatives

Combined variable-temperature and variable-field15N cross-polarization magic angle spinning NMR study of15N,14N residual dipolar coupling in pyrazole derivatives

The Calculation of Electric Field Gradients byab initioMethods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants

Analysis of ¹³C, ¹⁴N residual dipolar coupling in the ¹³C CP/MAS NMR spectra of ribonucleosides

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Calculation of the 14N and 2H quadrupole coupling tensor in trimeric imidazole

Cited by 34 publications

References 18 publications

Combined variable-temperature and variable-field15N cross-polarization magic angle spinning NMR study of15N,14N residual dipolar coupling in pyrazole derivatives

Combined variable-temperature and variable-field15N cross-polarization magic angle spinning NMR study of15N,14N residual dipolar coupling in pyrazole derivatives

The Calculation of Electric Field Gradients byab initioMethods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants

Analysis of 13C, 14N residual dipolar coupling in the 13C CP/MAS NMR spectra of ribonucleosides

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Analysis of ¹³C, ¹⁴N residual dipolar coupling in the ¹³C CP/MAS NMR spectra of ribonucleosides