Iker León

TL;DR: The rotational and quadrupole coupling constants of the two 14N nuclei determined in this work show that this dipeptide exists as a mixture of C7 and C5 conformers in the supersonic expansion, confirming that the polarity/non-polarity of the side chains of the amino acid is responsible for the conformational locking/unlocking.

TL;DR: Gas-phase rotational spectroscopy of the glycine-proline dipeptide is reported, revealing that the n→π* interaction stabilizes the trans conformation of the diPEptide with energetics comparable to those of hydrogen bonds.

TL;DR: Three distinct neutral conformers are reported that show a singular non-interacting and flexible amide sidechain in contrast with the other proteinogenic aliphatic amino acids, which could explain the essential biological role of glutamine as a nitrogen source and its unique ability to form a variety of hydrogen bonds with peptide backbones.

TL;DR: An experimental-computational methodology combining rotational data, high-level ab initio calculations and predicate least-squares fitting is applied to the axial-equatorial isomerism and semiexperimental equilibrium structure determination of fluorocyclohexane, revealing subtle substituent effects.

TL;DR: A combination of weak intermolecular interactions critically tests the performance of dispersion-corrected or parametrized density-functional methods for molecular aggregation in the aniline clusters generated in a jet-cooled expansion and probed using broadband microwave spectroscopy.