ИСТИНА

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.