Concerning the stability of dichlorodiazene

The stability of N2Cl2 with respect to dissociation into N2+2Cl has been investigated using ab initio electronic structure techniques. Triple-ζ basis sets with d- and f-functions were required to obtain qualitative agreement between multi-reference and highly-correlated single reference methods regarding the stability of the cis- and trans-isomers. The CCSD(T) method predicts a barrier to dissociation of 7–8 kcal mol−1 for the two isomers. CASPT2 barrier heights are substantially smaller (⩽1.5 kcal mol−1), indicating that these species are barely bound.