On the N3O2- paradigm

A survey of the existing experimental and theoretical data on the trinitrogen dioxide anion N3O2- that manifests a controversy as to the number of isomers and their chemical structures is presented. To resolve the controversy, new computational studies are performed at the MP2/aug-cc-pVTZ computational level. Two hitherto unknown isomers are predicted, one with singlet and one with triplet spin multiplicity. The singlet isomer, structurally characterized as N-2 center dot[ONO](-), is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments. (C) 2007 Elsevier B.V. All rights reserved.