Details

Autor(en) / Beteiligte

• Molteni, Elena
• Mattioli, Giuseppe
• Alippi, Paola
• Avaldi, Lorenzo
• Bolognesi, Paola
• Carlini, Laura
• Vismarra, Federico
• Wu, Yingxuan
• Varillas, Rocio Borrego
• Nisoli, Mauro
• Singh, Manjot
• Valadan, Mohammadhassan
• Altucci, Carlo
• Richter, Robert
• Sangalli, Davide

Titel

A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in the gas phase

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2021-12, Vol.23 (47), p.26793-2685

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2021

Link zum Volltext

Quelle

MEDLINE

Beschreibungen/Notizen

• The electronic energy levels of cyclo(glycine-phenylalanine), cyclo(tryptophan-tyrosine) and cyclo(tryptophan-tryptophan) dipeptides are investigated with a joint experimental and theoretical approach. Experimentally, valence photoelectron spectra in the gas phase are measured using VUV radiation. Theoretically, we first obtain low-energy conformers through an automated conformer-rotamer ensemble sampling scheme based on tight-binding simulations. Then, different first principles computational schemes are considered to simulate the spectra: Hartree-Fock (HF), density functional theory (DFT) within the B3LYP approximation, the quasi-particle GW correction, and the quantum-chemistry CCSD method. Theory allows assignment of the main features of the spectra. A discussion on the role of electronic correlation is provided, by comparing computationally cheaper DFT scheme (and GW) results with the accurate CCSD method. The electronic energy levels of cyclo(glycine-phenylalanine), cyclo(tryptophan-tyrosine) and cyclo(tryptophan-tryptophan) dipeptides are investigated with a joint experimental and theoretical approach.