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

Abstract

Donor!acceptor coordination interactions (L ! N) between ligands and nitrogen center as in L ! N È L were reported in the recent past. This article describes the possibility of L ! N coordination interactions in triazenyl cation species L ! N 3 È 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 ! N 3 È L have been designed carrying L ! N 3 È L interactions.

Divalent NI Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods

“…NHC stabilized main group elements were a part of an extensive review by Inoue and co‐workers and a few species with NHC stabilized N + center V and VI are also reported in literature. [ 1h,7f ] Compounds with unusual oxidation state at nitrogen center given in the Figure 2 were also reported in compounds with the general structural representation L → N‐R ( VII ), [ 12 ] L → N‐N ← L ( VIII ), [ 13 ] L → N 3 R ( IX ) [ 14 ] and L → (N 3 + ) ← L ( X ) [ 15 ] (Figure 2).…”