Theoretical studies on the photophysical property of 3DPyM-pDTC in solution and in the solid phase

Abstract

ABSTRAC:A typical thermally activated delayed fluorescence (TADF) molecule, 3DPyM-pDTC was investigated theoretically in terms of geometric structure, absorption and emission spectra, and luminescence rates. The result of different XC functionals, the implicit and explicit solvent models on calculating geometries, and electron structures of the excited states were compared comprehensively. It’s found that time-dependent density functional theory (TDDFT) with the PBE0 functional could give a rational description of the electron structure of 3DPyM-pDTC employing the explicit solvent model based on QM/MM. Red-shifts of the emission peak with increasing solvent polarity was reproduced. The TADF properties in the solid phase reproduced well.