Determination of the rates of simultaneous intra- and intermolecular exchange processes from the NMR spectra

Abstract

1. A procedure was developed and a program was compiled for the determination of the rates of simultaneous intra- and intermolecular exchange processes from the NMR spectra. 2. The program was used for the analysis of the temperature dependence of the PMR spectra of 1,4-dimethylhexahydro-1,2,4,5-tetrazine under conditions when the shape of the line of the spectra is influenced both by intramolecular topomerization and by intermolecular proton exchange. 3. Inversion of the nitrogen atom and conversion of the ring in 1,4-dimethylhexahydro-1,2,4,5-tetrazine have barriers ∼23 kcal/mole. The rates of intermolecular exchange of the NH protons in the axial and equatorial positions differ substantially.