Jump to main content
Jump to site search

Issue 102, 2015
Previous Article Next Article

The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes

Author affiliations

Abstract

We present a systematic theoretical study of electronic structures, magnetization densities, and magnetic properties of iridium PNP pincer-type complexes containing non-innocent nitrido, azide, and nitrosyl ligands. Specifically, the quality and accuracy of density functional theory (DFT) in predicting magnetization densities obtained from various approximate exchange–correlation functionals is assessed by comparing them to complete active space self-consistent field (CASSCF) reference distributions. Our analysis points to qualitative differences in DFT magnetization densities at the iridium metal center and the pincer ligand backbone compared to CASSCF reference data when the non-innocent ligands are changed from nitrido, to azide, to nitrosyl. These observations are reflected in large differences in hyperfine couplings calculated for the iridium metal center.

Graphical abstract: The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes

Back to tab navigation

Supplementary files

Publication details

The article was received on 29 Aug 2015, accepted on 29 Sep 2015 and first published on 29 Sep 2015


Article type: Paper
DOI: 10.1039/C5RA17507K
Author version
available:
Download author version (PDF)
Citation: RSC Adv., 2015,5, 84311-84320

  •   Request permissions

    The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes

    D. Stuart, P. Tecmer, P. W. Ayers and K. Boguslawski, RSC Adv., 2015, 5, 84311
    DOI: 10.1039/C5RA17507K

Search articles by author

Spotlight

Advertisements