| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379965 | Chemical Physics Letters | 2015 | 5 Pages |
Abstract
- Energies of 20 Tyr-Gly conformers were calculated with DSD-PBEP86/aug-cc-VTZ at 0 and 400 K.
- Thermal effects at 400Â K explain why conformer 1 is missing in experimental IR spectra.
- Reinterpretation of the spectra resolves the apparent absence of two other conformers.
- Disagreement between theory and experiment can therefore be resolved.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Leo F. Holroyd, Tanja van Mourik,