Donor→acceptor coordination interactions in 1,3-bis(NHC)triazenyl Cations: An electronic structure analysis

Donor→acceptor coordination interactions (L → N) between ligands and nitrogen center as in L → N^⊕ ← L were reported in the recent past. This article describes the possibility of L → N coordination interactions in triazenyl cation species L → N₃^⊕ ← L. A few 1,3-bis(NHC)triazenyl cation species were experimentally known, the electronic structure analysis reported in this work reveals the presence of L → N (donor→acceptor) interactions in these species. Molecular orbital analysis, NBO charge analysis, energy decomposition analysis, and so forth, confirm the possibility of L → N coordination bond character. Ten molecules with the general formula L → N₃^⊕ ← L have been designed carrying L → N₃^⊕ ← L interactions. © 2019 Wiley Periodicals, Inc.