IrLumDB: a dataset of bis-cyclometalated iridium(III) complexes luminescence properties

IrLumDB contains data about 1454 experimentally measured luminescence spectra of 1287 unique iridium(III) complexes reported in the 340 literature papers.

The 13 columns of this dataset are explained as follows:

L1 — SMILES representation of the L1 ligand attached to the iridium ion

L2 — SMILES representation of the L2 ligand attached to the iridium ion

L3 — SMILES representation of the L3 ligand attached to the iridium ion

Counterion — SMILES representation of the counterion (if the complex molecule is charged)

Abbreviation_in_the_article — the original abbreviation depicting the complex in the article

Charge — the total charge of the complex molecule

Max_wavelength(nm) — value of maximal luminescence wavelength reported in the article

PLQY — value of quantum yield reported in the article

tau(s*10^-6) — value of excited state lifetime reported in the article

Solvent — solvent media for luminescence measurements reported in the article

DOI — DOI of a data source for given values

Notes — additional notes for presented data

PLQY_in_train — photoluminescence quantum yields which we consider suitable for ML purposes (for all the PLQY’s for which inert atmosphere is stated in the source article “1” is stated, otherwise “0” is stated).

An appendix to the dataset (Synthesized_complexes.csv) contains data about 33 experimentally measured luminescence spectra of 33 unique iridium(III) complexes synthesized by our research group.

Additional remarks:

The iridium(III) complexes reported in this dataset are bis-cyclometalated Ir(III) complexes, which usually contain two bidentate cyclometalated ligands and one bidentate ancillary ligand; for these L1 and L2 correspond to the cyclometalated ligands and L3 corresponds to the ancillary ligand. 

Several ligands make formally covalent bonds with the Ir(III) ion. For these a negatively charged bond-forming atom is drawn in the SMILES of corresponding ligand.

The vast majority of quantum yield and excited state lifetime measurements were claimed to be performed in deoxygenated solutions at room temperature. If not, the conditions for measurements are presented in the ”notes” column.