Conformation of cationic N,N‐dimethylglycine in dimethylglycinium trifluoroacetate |
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Authors: | V H Rodrigues J A Paixo M M R R Costa A Matos Beja |
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Institution: | V. H. Rodrigues,J. A. Paixão,M. M. R. R. Costa,A. Matos Beja |
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Abstract: | In the title compound, C4H10NO2+·C2F3O2?, the main N—C—COOH skeleton of the protonated amino acid is nearly planar. The C=O/C—N and C=O/O—H bonds are syn and the two methyl groups are gauche to the methylene H atoms. The conformation of the cation in the crystal is compared to that given by ab initio calculations (Hartree–Fock, self‐consistent field molecular‐orbital theory). The trifluoroacetate anion has the typical staggered conformation with usual bond distances and angles. The cation and anion form dimers through a strong O—H?O hydrogen bond which are further interconnected in infinite zigzag chains running parallel to the a axis by N—H?O bonds. Weaker C—H?O interactions involving the methyl groups and the carboxy O atoms of the cation occur between the chains. |
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