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- W2083764647 endingPage "82" @default.
- W2083764647 startingPage "71" @default.
- W2083764647 abstract "Gas electron diffraction (GED) data were recorded at about 510 K for ,N-acetyl N′-methyl alanine amide (ALA) and analysed using the Molecular Orbital Constrained Electron Diffraction procedure. The HF/6-31G * geometries of seven conformations were optimized (C7eq (1), C5 (2), β2 (3), C7ax (4), αR (5), αL (6), and α′ (7) and used as constraints of the GED data analysis. HF/6-31G * force constants were determined for each conformation and used to calculate mean amplitudes of vibration and shrinkage corrections. It is found that, in the case of ALA, the customarily applied linear approximation for calculating shrinkages yields values which are unacceptably large. Therefore data analyses were performed both without shrinkage and with shrinkages calculated at a lower temperature. Subject to the selected constraints our interpretation of the GED data supports the following conclusions for vapors of ALA at about 500 K: (1) the compound exists in a conformational equilibrium with several significantly populated states; (2) the C5 form is not less populated than the global energy minimum, C7eq: (3) the helical form, αR, is not a significantly populated conformer." @default.
- W2083764647 created "2016-06-24" @default.
- W2083764647 creator A5009451734 @default.
- W2083764647 creator A5015169371 @default.
- W2083764647 creator A5029916068 @default.
- W2083764647 creator A5052704603 @default.
- W2083764647 creator A5079567785 @default.
- W2083764647 date "1995-08-01" @default.
- W2083764647 modified "2023-10-10" @default.
- W2083764647 title "Molecular orbital constrained gas electron diffraction study of N-acetyl N′-methyl alanine amide" @default.
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