Issue 47, 2021

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
03 Sep 2021
Accepted
18 Nov 2021
First published
19 Nov 2021
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2021,23, 26793-26805

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

E. Molteni, G. Mattioli, P. Alippi, L. Avaldi, P. Bolognesi, L. Carlini, F. Vismarra, Y. Wu, R. B. Varillas, M. Nisoli, M. Singh, M. Valadan, C. Altucci, R. Richter and D. Sangalli, Phys. Chem. Chem. Phys., 2021, 23, 26793 DOI: 10.1039/D1CP04050B

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements