The conformational landscape of α-aminoglycine
نویسندگان
چکیده
The conformational landscape of α-aminoglycine has been studied. A search first done using a set different low-cost computational methods. conformers obtained have finally optimized at MP2 and B3LYP-D3/6–311++G(2d,p) levels theory. 15 with relative energies lower than 2000 cm−1 obtained. For the global minimum (IIa) cooperative network formed by an OH···NH, NH···N NH···OC hydrogen bonds, closing sequential cycle stabilizes structure. next conformer in energy (Ia) also two NH···OC, NH··N NH···OH bonds. potential surfaces associated torsions investigated, to rationalize stability some conformers. population ratio supersonic jet estimated calculate intensity rotational spectra predicted
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ژورنال
عنوان ژورنال: Journal of Molecular Spectroscopy
سال: 2022
ISSN: ['0022-2852', '1096-083X']
DOI: https://doi.org/10.1016/j.jms.2022.111667