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The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra
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SYSNO ASEP 0429249 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra Author(s) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDSource Title Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 608, 21 July (2014), s. 334-339Number of pages 6 s. Language eng - English Country NL - Netherlands Keywords NMR ; DFT ; covariance Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA14-03636S GA ČR - Czech Science Foundation (CSF) Institutional support UMCH-V - RVO:61389013 UT WOS 000340202600060 EID SCOPUS 84903713503 DOI 10.1016/j.cplett.2014.05.099 Annotation A robust method for the assignment of two-dimensional heteronuclear correlations in the solid-state NMR spectra is described. It statistically evaluates the differences between measured and theoretical (obtained from first-principles calculations of the NMR chemical shielding property of periodic materials) chemical shifts. The values of the covariance of these differences, and of the standard deviations of the respective linear correlations, are elucidative for the spectral assignment process. The efficacy of the method is demonstrated for three crystalline systems: l-tyrosine hydrochloride, l-tyrosine ansolvate, and the polymorphic form I of o-acetylsalicylic acid. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2015
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