Published Research - Department of Chemistry

 

Date of this Version

May 2005

Comments

Published in Journal of Magnetic Resonance 174:1 (May 2005), pp. 54–59. doi:10.1016/j.jmr.2005.01.013 Copyright © 2005 Elsevier Inc. Used by permission. http://www.sciencedirect.com/science/journal/10907807

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.

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