Abstract
Infrared spectra were obtained and normal coordinate calculations were made for 1-nitroso-3,3-dinitroazetidine (NO-DNAZ) in order to make assignments of the infrared bands to the appropriate normal modes of vibration. Only one stable conformation was found by semi-empirical molecular orbital calculations. Appropriate force constants that had been obtained for TNAZ were used as starting values for NO-DNAZ. The transferability of the force constants was quite good, so they should be useful in calculations for other dinitroazetidines. Force constant refinements resulted in calculated vibrational wavenumbers that differed from observed values by an average of only 1.9 cm−1.
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