%0 Journal Article %T The conformational landscape of α-aminoglycine %+ Universidad de Valladolid [Valladolid] (UVa) %+ Institut de Physique de Rennes (IPR) %A Rodríguez, Carlota %A Macario, Alberto %A Carlos López, Juan %A Blanco, Susana %< avec comité de lecture %@ 0022-2852 %J Journal of Molecular Spectroscopy %I Elsevier %V 387 %P 111667 %8 2022 %D 2022 %R 10.1016/j.jms.2022.111667 %K microwave spectroscopy %K computational chemistry %K conformational analysis %K amino acids %K hydrogen bonding %Z Physics [physics] %Z Chemical Sciences/Theoretical and/or physical chemistryJournal articles %X 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. %G English %2 https://univ-rennes.hal.science/hal-03725314/document %2 https://univ-rennes.hal.science/hal-03725314/file/JMSP-S-22-00074.pdf %L hal-03725314 %U https://univ-rennes.hal.science/hal-03725314 %~ UNIV-RENNES1 %~ CNRS %~ OSUR %~ IPR %~ IPR-PMOL %~ UR1-SPM %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ TEST-UR-CSS %~ UNIV-RENNES %~ UR1-MMS