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- W1490295091 abstract "Abstract The vibrational spectra of trans -crotonaldehyde, methacrolein and methylvinylketone have been reinvestigated and the bands assigned. Normal coordinate analyses of these molecules based on the given assignments have been carried out in the valence force field approximation. A transferable force field for α, β-unsaturated aldehydes and ketones was obtained leading to good agreement between observed and calculated frequencies. The relative cartesian displacements of the atoms given in the L matrices were used to compute the IR and Raman intensities of each mode by a modified CNDO/2 procedure. The intensity calculations confirm the assignments and support the calculated force constants." @default.
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- W1490295091 date "1981-12-01" @default.
- W1490295091 modified "2023-09-23" @default.
- W1490295091 title "Coupled calculation of vibrational frequencies and intensities" @default.
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- W1490295091 doi "https://doi.org/10.1016/0022-2860(81)80063-4" @default.
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