THEORETICAL-STUDY OF THE DISPROPORTIONATION REACTIONS OF N2H2 SPECIES

Ab initio SCF calculations have been carried out on the disproportionation reactions of N2H2 (diimide) species to form dinitrogen and hydrazine. Concerted hydrogen transfer pathways for the reactions of cis-with cis-and cis-with transdiimide possess lower energy barriers than does the reduction of ethene by cw-diimide, consistent with experimental observations. A two-step, hydrogen atom transfer process proceeding via N2H and N2H3 radicals is also discussed and is considered to be an energetically feasible process for the disproportionation reaction. Calculations have also been carried out on the concerted transfer of hydrogen from 1,1-diimide (aminonitrene) to cis-and transdiimide, these reactions having energy barriers substantially higher than for the transfer process involving cis-diimide. © 1979, American Chemical Society. All rights reserved.