Spin–spin coupling tensors as determined by experiment and computational chemistry

Vaara, Juha; Jokisaari, Jukka; Wasylishen, Roderick E.; Bryce, David L.

doi:10.1016/s0079-6565(02)00050-x

Cited by 179 publications

(230 citation statements)

References 351 publications

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“…Additional interactions may become important depending on the situation, such as the direct dipolar coupling and the indirect nuclear spin-spin coupling (J) interactions. 23 Aside from the Zeeman interaction, the effects of the quadrupolar interaction are typically dominant in the SSNMR spectroscopy of the quadrupolar halogens.…”

Section: Theoretical and Experimental Background Theoreticalmentioning

confidence: 99%

“…In addition to the magnetic shielding and quadrupolar interactions discussed above, the quadrupolar halogen nuclei are also subject to direct dipolar coupling and indirect nuclear spin-spin coupling (J) interactions; 23 however, such data are relatively scarce in the solid state because of the normally overwhelming influence of the quadrupolar interaction. It is well known that the dipolar coupling between a spin-1/2 nucleus which is coupled to a quadrupolar nucleus is not completely averaged to zero under MAS conditions.…”

Section: Residual Dipolar Couplingmentioning

confidence: 99%

“…23 Na, 11 B, 27 Al) SSNMR for resolving crystallographically distinct sites. 147 -149 Although the application of MQMAS is limited to cases where the value of C Q is sufficiently small to allow for MAS, at least one application to 35 Cl has already been reported (vide infra).…”

Section: Powdered Samplesmentioning

confidence: 99%

“…34,45 Several mixed-halide (Cl, Br, I) sodalites were prepared and analyzed by 27 Al, 23 Na, 35 Cl, 81 Br, and 127 I SSNMR spectroscopy. Chlorine-35 quadrupolar products were found to be very small, P Q D 0.2 š 0.1 MHz, and constant regardless of the percentage Cl in mixed Cl/Br and Cl/I samples (over the range 5-100%).…”

Section: Chlorine-35/37mentioning

confidence: 99%

“…1 In addition to the high receptivity of 79 Br (allowing its observation in a single scan), the resonance frequency of 79 Br is within 1% of that of 13 C, making it convenient for setting the angle prior to carrying out 13 C CP/MAS experiments without significant retuning of the probe. NaBr was found to be an inferior standard for setting the angle, in part due to the effects of 23 Na- 79 Br dipolar interactions.…”

Section: Bromine-79/81mentioning

confidence: 99%

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Solid-state NMR spectroscopy of the quadrupolar halogens: chlorine-35/37, bromine-79/81, and iodine-127

Bryce

Sward

2006

Magn. Reson. Chem.

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Section: Theoretical and Experimental Background Theoreticalmentioning

confidence: 99%

Section: Residual Dipolar Couplingmentioning

confidence: 99%

Section: Powdered Samplesmentioning

confidence: 99%

Section: Chlorine-35/37mentioning

confidence: 99%

Section: Bromine-79/81mentioning

confidence: 99%

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Solid-state NMR spectroscopy of the quadrupolar halogens: chlorine-35/37, bromine-79/81, and iodine-127

Bryce

Sward

2006

Magn. Reson. Chem.

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NMR Scalar Couplings and Molecular Interactions

Barone

Peralta

Contreras

1998

Encyclopedia of Computational Chemistry

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In this work, a description is given of the possibilities that, at present, can be envisioned for using NMR scalar spin–spin couplings for studying molecular systems. Such possibilities are based both on the application of computational chemistry approaches to calculate them and on the using of modern experimental techniques to measure them. This article intends to be useful to scientists who are not familiar with the theoretical background of scalar couplings. The organization of this work proceeds as follows: First, a short description is given of the nucleus–electron magnetic interactions that originate these spectral parameters. Second, some comments on the current approaches to calculate them are quoted, and adequate references are given for readers interested in deepening their theoretical background. Third, the potential of scalar couplings to study inter‐ and intramolecular interactions is illustrated. This is accomplished by discussing how the Fermi contact contribution to ${}^{1}J_{\rm CH}$ as well as to several types of geminal scalar couplings is influenced by hyperconjugative interactions. A qualitative analysis is presented for geminal couplings involving nuclei of lone‐pair–bearing atoms in order to explain under which conditions their paramagnetic spin‐orbital contribution could be substantial. Two different examples are presented in which, for similar configurations of lone pairs, the roles played by such lone pairs in coupling transmission are quite different.

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Relativistic Calculations of Spin–Spin Coupling Constants of Heavy Nuclei

Autschbach

Ziegler

2004

Calculation of NMR and EPR Parameters

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Spin–spin coupling tensors as determined by experiment and computational chemistry

Cited by 179 publications

References 351 publications

Solid-state NMR spectroscopy of the quadrupolar halogens: chlorine-35/37, bromine-79/81, and iodine-127

Solid-state NMR spectroscopy of the quadrupolar halogens: chlorine-35/37, bromine-79/81, and iodine-127

NMR Scalar Couplings and Molecular Interactions

Relativistic Calculations of Spin–Spin Coupling Constants of Heavy Nuclei

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