Spectroscopic and theoretical studies on the excited state in diimine dithiolate complexes of platinum(II)

The Electronic Structure and Spectroscopy of Metallo‐Dithiolene Complexes

“…This refinement results from the fact that there appears to be at least some metal character in the HOMO and lowest unoccupied molecular orbital (LUMO) wave functions involved in the MMLL 0 CT transition. The assignment of these solvatochromatic MMLL 0 CT transitions has been based upon a combination of semiempirical MO calculations and spectral shifts as a function of the ligand (252). The luminescent properties of metallo(diimine)(dithiolene) complexes are extensively discussed by Eisenberg and co-workers in Chapter 6 of this volume (346b), and will not be discussed further here.…”

Funktionalisierte 1,1-Ethendithiolate als Liganden, II / Functionalized 1,1-Ethene Dithiolates as Ligands, II

“…ca. 380 nm (lge ~4,2) (1,1-Ethendithiolat), die Intra-Ligand-Übergängen zuzuordnen sind [8]. Die intensiven Banden im sichtbaren Be reich (ca.…”

Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt)(L)(t-BuNC) 2] octahedral complex (L = phen, bipy)

“…The electronic, structural and spectroscopy proprieties of the product have been experimentally investigated for a better characterization, providing a good agreement by means of combined DFT theoretical calculaby means of combined DFT theoretical calculations. The main result has defined an octahedral structure with a cis configuration of the two isocyanide ligands around iron centre in [Fe(mnt)(L)(t-BuNC) 2 ] complexes. Furthermore, the interplay between from mixed dithiolate-to-ligand and metal-to-ligand transitions instead of the typical MLCT transition should be of great fundamental interest.…”

“…Therefore, they can exhibit the common low-energy charge transfer term, which is a condition to be photocatalist chromophores for solar energy conversion and storage. 2 Iron-sulfur compounds with ancillary isocyanide ligands cause structural systematic changes with a concomitant strong effect on the chemical properties, 3,4 besides have an active center in biochemical processes, 5,6 could also display features of the proteins and [M(α-diimine)(dithiolate)] counterparts.…”