Microwave spectroscopic and ab initio studies of pyrolysis products of 2-nitrosopropene ( syn form) and its pyrolysis mechanism

Abstract

The pyrolysis products of CH 2C(CH 3)NO ( syn form) have been determined by microwave spectroscopy. The pyrolysis products of CH 2C(CH 3)NO ( syn form) and its 15N isotopic species were found to be CH 2O, CH 3CN, and CH 3C 15N. The produce of formaldehyde and methyl cyanide suggests that the CC and NO double bonds of CH 2C(CH 3)NO ( syn form) were broken. To explain the generation of the two molecules, a four-membered ring molecule ( 9) as an intermediate, is proposed. The four-membered ring molecule as an intermediate is also supported by ab initio MO calculation. Applying the pyrolysis mechanism obtained for 2-nitrosopropene ( syn form) to that of 1,1,2-trichloronitrosoethane, one of its complicated pyrolysis mechanisms was explained. The rotational constants and geometrical parameters of two intermediates, 9 and CH 2CClNO ( 13), were obtained by ab initio MO calculation (MP2/6-31G**) to predict their microwave spectra.