A Study of the Thermal Decomposition and Dehydrochlorination of N-Chloroazetidine: Microwave Spectra of N-Chloromethylenimine, 1-Azetine, and 2-Azabutadiene

Article abstract of DOI:10.1021/ja00185a018

The microwave spectrum of N-chloromethylenimine and 1-azetine has been observed following pyrolysis and dehydrochlorination of N-chloroazetidine, respectively.In addition, pyrolysis of 1-azetine gives another unstable molecule, 2-azabutadiene.The rotational constants determined are A=62434.90(10), B=6676.389(13), and C=6022.843(11) MHz for N-chloromethylenimine, A=62344.73(11), B=6531.700(13), and C=5904.017(11) MHz for the 37Cl species of N-chloromethylenimine, A=13911.630(24), B=12713.799(24), and C=7254.990(24) MHz for 1-azetine, and A=47186.010(23),B=4886.5325(27), and C=4430.0673(23) MHz for 2-azabutadiene.The dipole moments and nuclear quadrupole coupling constants have also been determined from analysis of the spectra.The molecular constants estimated by ab initio MO calculations have been found to be consistent with the experimental results.