Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method

Abstract

Experimental structural data for bis(terpyridine)iron(II) and a series of related iron(II) complexes, featuring either substituted terpyridine or tris-azinyl analogues of terpyridine, are presented and analyzed in terms of the Mean Absolute Deviation (MAD) from the average experimental data for each specific complex. The experimental structural data are then juxtaposed with density functional theory (DFT) calculated data obtained using various combinations of DFT functionals and basis sets, with and without the inclusion of Grimme D3 empirical dispersion correction. These diverse computational approaches yield optimized geometries that are subsequently compared against the available experimental structural data to assess their accuracy. The aim is to identify a reliable DFT method for determining the geometries of bis(terpyridine)iron(II) and its related complexes.