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Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state
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SYSNO ASEP 0374890 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state Author(s) Czernek, Jiří (UMCH-V) RID
Pawlak, T. (PL)
Potrzebowski, M. J. (PL)Source Title Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 527, - (2012), s. 31-35Number of pages 5 s. Language eng - English Country NL - Netherlands Keywords NMR ; CST ; DFT Subject RIV CB - Analytical Chemistry, Separation R&D Projects 2B08021 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000300614300007 DOI 10.1016/j.cplett.2012.01.013 Annotation The benchmark set is proposed, which comprises 126 principal elements of chemical shielding tensors, and the respective isotropic chemical shielding values, of all 42 13C nuclei in crystalline Tyr–D–Ala–Phe and Tyr–Ala–Phe tripeptides with known, but highly dissimilar structures. These data are obtained by both the NMR measurements and the density functional theory in the pseudopotential plane-wave scheme. Using the CASTEP program, several computational strategies are employed, for which the level of agreement between calculations and experiment is established. This set is mainly intended for the validation of methods capable of predicting the 13C NMR parameters in solid-state systems. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2012
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