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 OH···NH, NH···N and NH···OC hydrogen bonds, closing a sequential cycle stabilizes the structure. The next conformer in energy (Ia) also has two NH···OC, and NH··N and NH···OH 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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