Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state

0374890 - ÚMCH 2012 RIV NL eng J - Journal Article
Czernek, Jiří - Pawlak, T. - Potrzebowski, M. J.
Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state.
Chemical Physics Letters. Roč. 527, - (2012), s. 31-35. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA MŠMT 2B08021
Institutional research plan: CEZ:AV0Z40500505
Keywords : NMR * CST * DFT
Subject RIV: CB - Analytical Chemistry, Separation
Impact factor: 2.145, year: 2012

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.
Permanent Link: http://hdl.handle.net/11104/0006914