Accurate prediction of proton chemical shifts. II. Peptide analogues
Proton chemical shifts of eight cyclic amide molecules were measured in DMSO and D2O solutions. The magnetic shieldings of the corresponding aliphatic, aromatic, and amide protons were calculated by Hartree-Fock and DFT, using the 6-311G**, 6-311++G**, and TZVP basis sets. For aliphatic protons, all...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 4 vom: 22. März, Seite 492-7 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. Amides Amino Acids, Cyclic Peptides Protons Solvents |