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• W2000508269 abstract "The vibrations and equilibrium conformations of the linear amides N-methylformamide, acetamide, and N-methylacetamide, and the ring amides 2-pyrrolidone, 2-piperidone, and ϵ-caprolactam are calculated simultaneously from intramolecular energy functions. The parameters of the energy functions related to the amide group and its vicinity are optimized by least squares to give a best fit to the vibrational spectra and conformations of the linear amides, including many deuterated analogues. The resulting “consistent force field” (CFF) is transferred to the lactams, together with the force field of cycloalkanes obtained previously. Spectral assignments for the lactams, as well as for both the in-plane and out-of-plane frequencies of the trans amides, are suggested. The δ(NH) mode (amide II) in lactams is found to be shared by two frequencies in the region of 1400 cm−1, whose character changes, moreover, by deuteration. The δ(C′O) frequency in lactams is assigned to observed frequencies in the 500 cm−1 region. The transferability of CFF from trans amides to lactams seems acceptable, but further improvement of the force field may be obtained by a more detailed study of the spectra of lactams." @default.
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• W2000508269 date "1970-01-01" @default.
• W2000508269 modified "2023-09-25" @default.
• W2000508269 title "Consistent force field for calculation of vibrational spectra and conformations of some amides and lactam rings" @default.
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• W2000508269 doi "https://doi.org/10.1016/0022-2852(70)90054-8" @default.
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