The conformational landscape of α-aminoglycine - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Journal of Molecular Spectroscopy Année : 2022

The conformational landscape of α-aminoglycine

Résumé

The conformational landscape of α-aminoglycine has been studied. A conformational search has been first done using a set of different low-cost computational methods. The conformers obtained have been finally optimized at MP2 and B3LYP-D3/6-311++G(2d,p) levels of theory. A conformational landscape of 15 conformers with relative energies lower than 2000 cm − 1 has been obtained. For the global minimum (IIa) a cooperative network formed by an O-H⋅⋅⋅N-H, NH⋅⋅⋅N and N-H⋅⋅⋅O-C hydrogen bonds, closing a sequential cycle stabilizes the structure. The next conformer in energy (Ia) also has two N-H⋅⋅⋅O-C, and N-H⋅⋅N and N-H⋅⋅⋅O-H hydrogen bonds. The potential energy surfaces associated with different torsions have been investigated, to rationalize the stability of some conformers. The relative population ratio in a supersonic jet has been estimated to calculate the relative intensity of the rotational spectra of the predicted conformers.
Fichier principal
Vignette du fichier
JMSP-S-22-00074.pdf (1.76 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03725314 , version 1 (01-08-2022)

Identifiants

Citer

Carlota Rodríguez, Alberto Macario, Juan Carlos López, Susana Blanco. The conformational landscape of α-aminoglycine. Journal of Molecular Spectroscopy, 2022, 387, pp.111667. ⟨10.1016/j.jms.2022.111667⟩. ⟨hal-03725314⟩
33 Consultations
48 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More