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The conformational landscape of α-aminoglycine

Abstract : 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.
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Contributor : Alberto Macario Connect in order to contact the contributor
Submitted on : Monday, August 1, 2022 - 12:17:31 PM
Last modification on : Tuesday, August 2, 2022 - 4:25:20 AM

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

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