Theoretical investigation of iridium complex with AIE properties

Data include results of calculations for publication Lodowski P. and Jaworska M (2024) Theoretical investigation of iridium complex with AIE properties. Molecules 29 1-16. Calculations performed with the Gaussian16 programme. The methods used were DFT and TD-DFT. The mechanism of blocking the radiationless deactivation of the excited state was investigated through the dimet formation, which is the basis of the AIE phenomenon.