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• W2022065627 endingPage "267" @default.
• W2022065627 startingPage "251" @default.
• W2022065627 abstract "The ab initio geometries of 13 conformations of alanine were optimized without any constraints at the HF/6-31G∗∗, HF/6-311G∗∗, MP2/6-31G∗∗, and MP2/6-311G∗∗ levels of theory. By comparing structures devoid of electron correlation (i.e. HF-optimized) with the corresponding structures in which correlation was switched on (i.e. MP2-optimized), the structural effects of electron correlation can be detected. It is found that the magnitude of the effects (up to 0.03 Å in bond distances and about 3 ° in angles) follows the sequence CO > CN . CC, and HOC > HNC > HCC. For the assignment of the spectroscopic data in a previous microwave study of alanine, it was an important finding that, at the HF-computational level, only the 6-31G∗∗ geometry of conformation 1 agreed with one of two experimental sets of rotational constants and dipole moment components. In contrast, we find that, at the MP2-computational level, a second less stable conformer, form 5, is also in good agreement with the same set of rotational constants and dipole components. Thus, observation of conformer 1 rather than form 5 can be established only by reference to additional evidence; e.g. the calculated energies, the gas electron diffraction data of alanine, and the most stable form found for glycine. Finally, in a comparison of alanine with alanine dipeptide, the NCCO torsional angles of the characteristic low energy regions of peptides, Ceq7, C5, Cax7, αR, and αL, are found close to the minimum energy regions of the free acid studied here." @default.
• W2022065627 created "2016-06-24" @default.
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• W2022065627 date "1995-03-01" @default.
• W2022065627 modified "2023-10-10" @default.
• W2022065627 title "Ab initio conformational analysis of alanine" @default.
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• W2022065627 doi "https://doi.org/10.1016/0166-1280(94)03943-f" @default.
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