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- W2123455411 abstract "Abstract The normal modes of vibration of methanal have been obtained. The frequencies of the three parallel vibrations have been computed as a function of the HCH angle using the best known force constants and bond distances. The vibrational solutions of methanal are then compared with the energetics of methyl cation, CH 3 + . While there is a functional dependence between the energy of CH 3 + and the IR frequency of H 2 CO with the same HCH angle, the relationship is not linear except over very small changes of the HCH angle. Caution is recommended in accepting the current interpretations of the magnitude of anchimeric assistance using the Schleyer-Foote relationship between the carbonyl frequency and the energetics of carbonium ion reactions. In fact by a combination of quantum mechanical calculations and FG vibrational calculations, the slope of the Foote equation has been derived. The calculations show that deviations from the empirical Foote equation are to be expected and that the magnitude of the deviations are of the same order of magnitude as observed. However, these deviations occur in simple systems which have no chance of anchimeric assistance." @default.
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- W2123455411 date "1967-01-01" @default.
- W2123455411 modified "2023-09-26" @default.
- W2123455411 title "Vibrational models for transition states" @default.
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