| Autor: |
Popov, E. M., Pletnev, V. Z., Lipkind, G. M., Arkhipova, S. F. |
| Zdroj: |
Russian Chemical Bulletin; January 1971, Vol. 20 Issue: 1 p27-32, 6p |
| Abstrakt: |
1.The optimum conformations of 2,5-diketomorpholine, 2,5-diketopiperazine, the trans- and cis-forms of methyl acetate and N-methylacetamide were calculated by a search for the extremes of the potential energy with variation of many variables.2.A method was developed for the calculation of the conformations of the simplest depsipeptide and peptide rings.3.The role of the nonvalence, electrostatic, and valence interactions in the stabilization of the transform of methyl acetate and N-methylacetamide was discussed.4.A calculation of the conformations of diketomorpholine and diketopiperazine indicated that the molecules have a nonplanar structure with angles of opening? correspondingly 143.2 and 153.2°; considering nonvalence interactions of the atoms, the barriers for these molecules were 1.50 and 0.35 kcal/mole, respectively.5.A consideration of the electrostatic energy of interaction of the atoms does not introduce any appreciable changes into the conformation and magnitude of the barriers of the simplest depsipeptide and peptide rings. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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