Abstract
Abstract High-resolution measurements of μc-type transitions of ketenimine in the 4- to 7-GHz region revealed a splitting of each line caused by the inversion motion of the imino hydrogen. The inversion splitting amounts to 66 kHz. Data from ab initio molecular orbital calculations for the changes of the geometrical parameters during the inversion motion have been used to carry out semirigid bender calculations. A barrier height of 4700 ± 200 cm−1 and an equilibrium HNC angle of 115.4 ± 0.6° have been derived. In addition, the microwave spectrum of the N-deuterated species has been assigned. The inversion splitting could not be resolved but the quadrupole coupling of the deuterium nucleus has been observed. Attempts to detect the inversion splitting in methanimine, H2CNH, have been unsuccessful, suggesting a higher barrier than in ketenimine.
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