Redox non-innocence of a N-heterocyclic nitrenium cation bound to a nickel-cyclam core

J Am Chem Soc. 2014 Jan 15;136(2):582-5. doi: 10.1021/ja4099559. Epub 2013 Dec 31.

Abstract

The redox properties of Ni complexes bound to a new ligand, [DMC-nit](+), where a N-heterocyclic nitrenium group is anchored on a 1,4,8,11-tetraazacyclotetradecane backbone, have been examined using spectroscopic and DFT methods. Ligand-based [(DMC-nit)Ni](2+/+) reduction and metal-based [(DMC-nit)Ni](2+/3+) oxidation processes have been established for the [(DMC-nit)Ni](+/2+/3+) redox series, which represents the first examples of nitrenium nitrogen (N(nit))-bound first-row transition-metal complexes. An unprecedented bent binding mode of N(nit) in [(DMC-nit)Ni](2+) is observed, which possibly results from the absence of any N(nit)→Ni σ-donation. For the corresponding [(DMC-nit)Ni(F)](2+) complex, σ-donation is dominant, and hence a coplanar arrangement at N(nit) is predicted by DFT. The binding of the triazolium ion to Ni enables new chemistry (formate oxidation) that is not observed in a derivative that lacks this functional group. Thus the N-heterocyclic nitrenium ligand is a potentially useful and versatile reagent in transition-metal-based catalysis.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Cations / chemistry
  • Heterocyclic Compounds / chemistry*
  • Models, Molecular
  • Molecular Structure
  • Nickel / chemistry*
  • Nitrogen / chemistry*
  • Organometallic Compounds / chemistry*
  • Oxidation-Reduction
  • Quantum Theory

Substances

  • Cations
  • Heterocyclic Compounds
  • Organometallic Compounds
  • cyclam
  • Nickel
  • Nitrogen