Orientation of single crystals using linear approximations to NMR transits

Young Sik Kye; Xingang Zhao; Gerard S. Harbison

doi:10.1016/j.jmr.2005.01.013

Orientation of single crystals using linear approximations to NMR transits

Young Sik Kye, Xingang Zhao, Gerard S. Harbison

Chemistry

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

We have derived analytical expressions for determining the orientation of high-symmetry single crystals from line-crossings in a single rotation plot. We demonstrate the utility of the method using the strontium-87 resonance in strontium nitrate. Employing our new method, which we call orientation of single crystals using linear approximations to NMR transits (OSCULANT), in combination with fourth-order perturbation theory, we obtain a highly accurate value for the quadrupole coupling constant, and an estimate for the chemical shielding anisotropy.

Original language	English (US)
Pages (from-to)	54-59
Number of pages	6
Journal	Journal of Magnetic Resonance
Volume	174
Issue number	1
DOIs	https://doi.org/10.1016/j.jmr.2005.01.013
State	Published - May 2005

Keywords

87Sr
Chenical shielding anistropy
Perturbation theory
Quadrupolar nucleus
Single-crystal NMR
Solid-state NMR

ASJC Scopus subject areas

Biophysics
Biochemistry
Nuclear and High Energy Physics
Condensed Matter Physics

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title = "Orientation of single crystals using linear approximations to NMR transits",

abstract = "We have derived analytical expressions for determining the orientation of high-symmetry single crystals from line-crossings in a single rotation plot. We demonstrate the utility of the method using the strontium-87 resonance in strontium nitrate. Employing our new method, which we call orientation of single crystals using linear approximations to NMR transits (OSCULANT), in combination with fourth-order perturbation theory, we obtain a highly accurate value for the quadrupole coupling constant, and an estimate for the chemical shielding anisotropy.",

keywords = "87Sr, Chenical shielding anistropy, Perturbation theory, Quadrupolar nucleus, Single-crystal NMR, Solid-state NMR",

author = "Kye, {Young Sik} and Xingang Zhao and Harbison, {Gerard S.}",

note = "Funding Information: This work was funded by a Grant from NIH (R01 GM 065252).",

year = "2005",

month = may,

doi = "10.1016/j.jmr.2005.01.013",

language = "English (US)",

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journal = "Journal of Magnetic Resonance",

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TY - JOUR

T1 - Orientation of single crystals using linear approximations to NMR transits

AU - Kye, Young Sik

AU - Zhao, Xingang

AU - Harbison, Gerard S.

N1 - Funding Information: This work was funded by a Grant from NIH (R01 GM 065252).

PY - 2005/5

Y1 - 2005/5

N2 - We have derived analytical expressions for determining the orientation of high-symmetry single crystals from line-crossings in a single rotation plot. We demonstrate the utility of the method using the strontium-87 resonance in strontium nitrate. Employing our new method, which we call orientation of single crystals using linear approximations to NMR transits (OSCULANT), in combination with fourth-order perturbation theory, we obtain a highly accurate value for the quadrupole coupling constant, and an estimate for the chemical shielding anisotropy.

AB - We have derived analytical expressions for determining the orientation of high-symmetry single crystals from line-crossings in a single rotation plot. We demonstrate the utility of the method using the strontium-87 resonance in strontium nitrate. Employing our new method, which we call orientation of single crystals using linear approximations to NMR transits (OSCULANT), in combination with fourth-order perturbation theory, we obtain a highly accurate value for the quadrupole coupling constant, and an estimate for the chemical shielding anisotropy.

KW - 87Sr

KW - Chenical shielding anistropy

KW - Perturbation theory

KW - Quadrupolar nucleus

KW - Single-crystal NMR

KW - Solid-state NMR

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DO - 10.1016/j.jmr.2005.01.013

M3 - Article

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AN - SCOPUS:15844418647

VL - 174

SP - 54

EP - 59

JO - Journal of Magnetic Resonance

JF - Journal of Magnetic Resonance

SN - 1090-7807

IS - 1

ER -

Orientation of single crystals using linear approximations to NMR transits

Abstract

Keywords

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