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AM1 and PM3 methods using the unrestricted Hartree -Fock (UHF) calculations have been applied to study the thermolysis of dicyanofuroxan. The results obtained show that the reac-tion proceeds to product through a two-step pathway where the second one is the rate-determining step.
AM1 and PM3 methods using the unrestricted Hartree -Fock (UHF) calculations have been applied to study the thermolysis of dicyanofuroxan. The results obtained show that the reac tion to to product through a two-step pathway where the second one is the rate- determining step.