A theoretical investigation of the dictating forces in small amino acid conformational preferences: The case of glycine, sarcosine and N,N-Dimethylglycine (cas 1118-68-9)
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Add time:09/24/2019 Source:sciencedirect.com
Amino acid conformational analysis is widely studied in the literature. However, information about the intramolecular interactions that govern their conformational preferences is scarce and it is commonly attributed to intramolecular hydrogen bond formation. The present paper utilizes calculations at the B3LYP/aug-cc-pVDZ theoretical level and QTAIM and NBO methods for glycine, sarcosine and N,N-dimethylglycine conformers to emphasize that arbitrary literature interpretations are equivocal. Also, our results show that the interplay between steric and hyperconjugative interactions rules glycine conformer energies/geometries and such results are confirmed by sarcosine and N,N-dimethylglycine conformational preferences.
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