Data underlying the publication: Dominance of dipole-quadrupole coupling in triplet exciton-polaron quenching in a phosphorescent OLED emission layer

This dataset contains all data of publication "Dominance of dipole-quadrupole coupling in triplet exciton-polaron quenching in a phosphorescent OLED emission layer".<br>The Excel sheets contain emission spectra of the phosphorescent emitter Ir(ppy)2acac and both experimental and theoretical absorption spectra of the positively charged hole transport material m-MTDATA. The <strong>aim </strong>of this research was to solve a discrepancy between Förster radii found by various experimental methods with computational tools. The theoretical spectra were calculated with time-dependent density functional theory (TD-DFT) with either COSMO-type (solution workflow, relative permittivity set to 3) or direct reaction forcefield (DRF) (thin film workflow) embedding as implemented in the ADF software package. The quadrupolar absorption spectra were calculated with TD-DFT with COSMO-type (relative permittivity set to 3) embedding as implemented in the PySCF software package.<br>This dataset contains 101 molecular conformations generated with molecular dynamics simulations with the ADF software used to generate the absorption spectra of the solution workflow.

本数据集包含发表于论文《磷光OLED发光层中三重态激子-极化子淬灭的偶极-四极耦合主导作用》的全部相关数据。
Excel表格中收录了磷光发射体Ir(ppy)₂acac的发射光谱，以及带正电空穴传输材料m-MTDATA的实验与理论吸收光谱。
本研究的目标在于解决不同实验方法与计算工具所得到的福斯特半径（Förster radii）之间的不一致性。
理论光谱采用含时密度泛函理论（time-dependent density functional theory, TD-DFT）计算，分别通过ADF软件包中实现的COSMO类溶剂化模型（溶液流程，相对介电常数设为3）或直接反应力场（direct reaction forcefield, DRF）薄膜嵌入方案（薄膜流程）完成。
四极矩吸收光谱则采用PySCF软件包中实现的、结合COSMO类溶剂化模型（相对介电常数设为3）的含时密度泛函理论（TD-DFT）计算得到。
本数据集包含101个通过分子动力学模拟生成的分子构象，这些构象被用于生成溶剂化流程所需的吸收光谱，相关计算由ADF软件完成。