Počet záznamů: 1
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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra Tvůrce(i) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDZdroj.dok. Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 608, 21 July (2014), s. 334-339Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova NMR ; DFT ; covariance Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA14-03636S GA ČR - Grantová agentura ČR Institucionální podpora UMCH-V - RVO:61389013 UT WOS 000340202600060 EID SCOPUS 84903713503 DOI 10.1016/j.cplett.2014.05.099 Anotace 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. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2015
Počet záznamů: 1