Abstract
The molecular structure of N-methylsuccinimide was studied by the GED method at a nozzle temperature of 69–73°C. Anharmonic vibrational corrections to thermal-average r a bond lengths, Δ(r a − r e), were calculated using the quadratic and cubic force constants from B3LYP/6-31G(df, p) calculations. The molecular skeleton was found to be planar within measurement errors. Some structural effects were likely caused by the conjugation of the N atom with two C=O bonds. The equilibrium geometric parameters derived from the experimental data and those from MP2/cc-pVTZ(seg-opt) calculations were in close agreement.
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Vogt, N., Vishnevskiy, Y.V., Ivanov, A.A. et al. The molecular structure of N-methylsuccinimide studied by gas-phase electron diffraction (GED) and quantum-chemical methods. Russ. J. Phys. Chem. 82, 2286–2292 (2008). https://doi.org/10.1134/S0036024408130219
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DOI: https://doi.org/10.1134/S0036024408130219