Thermally activated delayed fluorescence processes for Cu(i) complexes in solid-state: a computational study using quantitative prediction.

ABSTRACT: The photophysical properties of four representative Cu(i) complex crystals have been investigated using the combination of an optimally tuned one- and two-dimensional range-separated hybrid functional with the polarizable continuum model, and the thermal vibration correlation function (TVCF) approach. The calculated excited singlet-triplet energy gap, radiative rates and lifetimes match the experimentally available data perfectly. At 300 K, the reverse intersystem crossing (RISC) proceeds at a rate of k ^dir. _RISC ≈ 10^6-8 s^-1, which is 4-5 orders of magnitude larger than the mean phosphorescence rate, k _P ≈ 10^2-3 s^-1. At the same time, the ISC rate k ^dir. _ISC ≈ 10⁹

SUBMITTER: Lv L 

PROVIDER: S-EPMC9083942 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature