An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory

► A catalyzed water molecule accelerates the hydrogen transfer and dehydrochlorination. ► Chloroxime furazan formed from amidoxime furazan via electrophilic substitution. ► The dimerization is stepwise involving intermediates and transition states that have strong diradical character.