ИСТИНА

Until now, one of the main problems in the production of a commercially successful organic lightemitting diode (OLED) is the creation of a stable blue emitter with a narrow emission spectrum. One solution to this problem is the use of rigid fluorophores, in which various vibrations of the structure are hindered by the absence of single chemical bonds. However, such structures consist of a large number of atoms, as a result of which vibronics calculations are very limited for them. On the other hand, multiscale modeling allows one to calculate quite accurately the shape and width of spectral lines of large molecules. In this work the spectral properties of pSFIAc and diCBZLN based deep-blue luminophores is studied taking into account their environment. The structures of the dopants with different hosts were generated using molecular dynamics. The fluorescence spectra of the dopants with hosts were calculated using TD-DFT method. The environment of the chromophores was modelled as a QM/MM approach, and as effective fragment potentials (EFP) method. It was found that the use of a multiscale approach allows one to increase the accuracy of the results obtained, without using computationally expensive functionals, and also to accurately predict the shape of spectral lines without calculating vibration frequencies.