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

Phys Chem Chem Phys. 2021 Dec 8;23(47):26793-26805. doi: 10.1039/d1cp04050b.

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.

MeSH terms

  • Density Functional Theory*
  • Dipeptides / chemistry*
  • Electrons
  • Gases / chemistry
  • Oligopeptides / chemistry*
  • Peptides, Cyclic / chemistry*
  • Phenylalanine / chemistry*
  • Tryptophan / chemistry*

Substances

  • Dipeptides
  • Gases
  • Oligopeptides
  • Peptides, Cyclic
  • cyclo(tryptophyl-tryptophyl)
  • Phenylalanine
  • glycylphenylalanine
  • Tryptophan