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Hans Jørgen Jakobsen

High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4

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Standard

High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4. / Jakobsen, Hans J.; Bildsøe, Henrik K.; Brorson, Michael; Wu, Gang; Gor'kov, Peter L.; Gan, Zhehong; Hung, Ivan.

I: The Journal of Physical Chemistry Part C, Bind 119, Nr. 25, 2015, s. 14434-14442.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

Harvard

Jakobsen, HJ, Bildsøe, HK, Brorson, M, Wu, G, Gor'kov, PL, Gan, Z & Hung, I 2015, 'High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4', The Journal of Physical Chemistry Part C, bind 119, nr. 25, s. 14434-14442. https://doi.org/10.1021/acs.jpcc.5b03721

APA

Jakobsen, H. J., Bildsøe, H. K., Brorson, M., Wu, G., Gor'kov, P. L., Gan, Z., & Hung, I. (2015). High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4. The Journal of Physical Chemistry Part C, 119(25), 14434-14442. https://doi.org/10.1021/acs.jpcc.5b03721

CBE

Jakobsen HJ, Bildsøe HK, Brorson M, Wu G, Gor'kov PL, Gan Z, Hung I. 2015. High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4. The Journal of Physical Chemistry Part C. 119(25):14434-14442. https://doi.org/10.1021/acs.jpcc.5b03721

MLA

Vancouver

Jakobsen HJ, Bildsøe HK, Brorson M, Wu G, Gor'kov PL, Gan Z o.a. High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4. The Journal of Physical Chemistry Part C. 2015;119(25):14434-14442. https://doi.org/10.1021/acs.jpcc.5b03721

Author

Jakobsen, Hans J. ; Bildsøe, Henrik K. ; Brorson, Michael ; Wu, Gang ; Gor'kov, Peter L. ; Gan, Zhehong ; Hung, Ivan. / High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4. I: The Journal of Physical Chemistry Part C. 2015 ; Bind 119, Nr. 25. s. 14434-14442.

Bibtex

@article{452485df937145caa1406b64a59a54de,
title = "High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4",
abstract = "High-field, ambient-temperature (AT) O-17 MAS NMR spectra of the tetraoxoanion IO4 in NaIO4- and KIO4 exhibit unusual line-shape features for the central transition (CT), which so far have not been observed in any second-order broadened line shape for the CT of a quadrupolar nucleus. These features are caused by an unusually large isotropic (1)J(O-17-I-127) spin coupling (similar to 500 Hz) and appear like teeth-on-a-saw. This study reports interesting results obtained from optimized fitting of the spectra using our recently described XSTARS software. The results include determination of a positive sign for (1)J(O-17-I-127) (= +500 Hz), an unusual observation in solid-state NMR. NMR crystallography shows a very precise correlation between extraordinary small changes for the O-17 asymmetry parameter (eta(Q)) and changes for a tetrahedral O-I-O angle upon distortion from an ideal tetrahedron. Similarly, the spectral analysis shows that the NMR crystallography requires the principal axes V-zz(O-17) and delta(zz)(O-17) of the PAS for these tensors are both almost along the I-O bond. All the experimental data are in excellent agreement with our ADF and CASTEP calculations.",
keywords = "REGULAR 2-COMPONENT HAMILTONIANS, VARIABLE-TEMPERATURE MAS, SPECTRA, OXYGEN, APPROXIMATION, PERCHLORATE, ACCURATE, ANIONS, CS2WO4",
author = "Jakobsen, {Hans J.} and Bilds{\o}e, {Henrik K.} and Michael Brorson and Gang Wu and Gor'kov, {Peter L.} and Zhehong Gan and Ivan Hung",
year = "2015",
doi = "10.1021/acs.jpcc.5b03721",
language = "English",
volume = "119",
pages = "14434--14442",
journal = "The Journal of Physical Chemistry Part C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "25",

}

RIS

TY - JOUR

T1 - High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4

AU - Jakobsen, Hans J.

AU - Bildsøe, Henrik K.

AU - Brorson, Michael

AU - Wu, Gang

AU - Gor'kov, Peter L.

AU - Gan, Zhehong

AU - Hung, Ivan

PY - 2015

Y1 - 2015

N2 - High-field, ambient-temperature (AT) O-17 MAS NMR spectra of the tetraoxoanion IO4 in NaIO4- and KIO4 exhibit unusual line-shape features for the central transition (CT), which so far have not been observed in any second-order broadened line shape for the CT of a quadrupolar nucleus. These features are caused by an unusually large isotropic (1)J(O-17-I-127) spin coupling (similar to 500 Hz) and appear like teeth-on-a-saw. This study reports interesting results obtained from optimized fitting of the spectra using our recently described XSTARS software. The results include determination of a positive sign for (1)J(O-17-I-127) (= +500 Hz), an unusual observation in solid-state NMR. NMR crystallography shows a very precise correlation between extraordinary small changes for the O-17 asymmetry parameter (eta(Q)) and changes for a tetrahedral O-I-O angle upon distortion from an ideal tetrahedron. Similarly, the spectral analysis shows that the NMR crystallography requires the principal axes V-zz(O-17) and delta(zz)(O-17) of the PAS for these tensors are both almost along the I-O bond. All the experimental data are in excellent agreement with our ADF and CASTEP calculations.

AB - High-field, ambient-temperature (AT) O-17 MAS NMR spectra of the tetraoxoanion IO4 in NaIO4- and KIO4 exhibit unusual line-shape features for the central transition (CT), which so far have not been observed in any second-order broadened line shape for the CT of a quadrupolar nucleus. These features are caused by an unusually large isotropic (1)J(O-17-I-127) spin coupling (similar to 500 Hz) and appear like teeth-on-a-saw. This study reports interesting results obtained from optimized fitting of the spectra using our recently described XSTARS software. The results include determination of a positive sign for (1)J(O-17-I-127) (= +500 Hz), an unusual observation in solid-state NMR. NMR crystallography shows a very precise correlation between extraordinary small changes for the O-17 asymmetry parameter (eta(Q)) and changes for a tetrahedral O-I-O angle upon distortion from an ideal tetrahedron. Similarly, the spectral analysis shows that the NMR crystallography requires the principal axes V-zz(O-17) and delta(zz)(O-17) of the PAS for these tensors are both almost along the I-O bond. All the experimental data are in excellent agreement with our ADF and CASTEP calculations.

KW - REGULAR 2-COMPONENT HAMILTONIANS

KW - VARIABLE-TEMPERATURE MAS

KW - SPECTRA

KW - OXYGEN

KW - APPROXIMATION

KW - PERCHLORATE

KW - ACCURATE

KW - ANIONS

KW - CS2WO4

U2 - 10.1021/acs.jpcc.5b03721

DO - 10.1021/acs.jpcc.5b03721

M3 - Journal article

VL - 119

SP - 14434

EP - 14442

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

IS - 25

ER -