Synthesis, electronic structure and reactivity of Rh(I)- and Ir(I)BIAN complexes

The series of complexes are divided into four groups based on the ancillary ligands that were targeted in this study: (<strong>1</strong>) 1,5-cyclooctadiene (cod), (<strong>2</strong>) dicarbonyl, (<strong>3</strong>) triethylphosphine and carbonyl, as well as (<strong>4</strong>) cod and chloride.

Using a multi-technique approach (NMR, IR, UV-Vis, SC-XRD, electrochemistry, and DFT computations), the electronic structure and catalytic reactivity of the series of BIAN complexes <strong>1</strong>–<strong>4</strong>, featuring ancillary ligands with various electron-donating and withdrawing characteristics, were critically examined.</p> <p><br></p> <p>Experimental results, figures, and tables are presented in the following folders:</p> <p>NMR Characterisation – NMR Characterisation Images.zip; Images are in Portable Network Graphics (.png) raster-graphics format.</p> <p>Mass Spectrometry – MS Spectrometry Images.zip; Images are in Portable Network Graphics (.png) raster-graphics format.</p> <p>Infrared Spectroscopy –<strong> </strong>IR Absorption Images and Spectra.zip; Images are in Portable Network Graphics (.png) raster-graphics format, and spectra require the OriginLab Software package to view, open, or edit.</p> <p>UV-Vis spectroscopy – UV-Vis Spectra and Images.zip; Images are in Portable Network Graphics (.png) raster-graphics format, and spectra require the OriginLab Software package to view, open, or edit.</p> <p>Electrochemical analysis (CV and DPV) – Electrochemistry Images and Data.zip; Images are in Portable Network Graphics (.png) raster-graphics format, and spectra require the OriginLab Software package to view, open, or edit.</p> <p>Single crystal X-ray Diffraction Data – SC-XRD Images and Data Tables.zip; XRD results from this study are presented in standardised file formats: ".cif", ".docx", ".tsv", ".png", and ".tif".</p> <p><br></p> <p>DFT Computational modelling was done on the series of BIAN complexes 1–4, and the free Dipp- and MesBIAN ligands.