Department of Chemistry, Sardar Patel University, Vallabh Vidyanagar, Anand, Gujarat, 388120, India.
J Fluoresc. 2019 Jul;29(4):865-875. doi: 10.1007/s10895-019-02397-x. Epub 2019 Jul 20.
Heteroleptic Zn (II) complexes containing 8-hydroxy quinoline as preliminary ligand and pyrazolone based derivatives as secondary ligand were synthesized and their structures confirmed by NMR, Mass, FT-IR, UV-vis and Elemental analysis. Theses complexes show good photoluminescence properties in solid and solution state in the range of 505-544 nm with quantum yield 0.38 to 0.50. Whereas these complexes also show good life time in the range of 0.037 to 0.043 ms. These complexes show shift in the range of 25-30 nm. in different polar and nonpolar solvents due to intramolecular charge transfer (ICT). The bandgap of these complexes is around ~2.60 eV. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of all complexes are determine by cyclic voltammetry it obtained in the range of and ~ (-5.29 eV) and ~(-2.69 eV). The energy band gap, frontier molecular orbitals (FMO) energy levels and geometrical structures were optimized using density functional theory (DFT) with B3LYP/6-31G* basic set on Spartan'18 software. All complexes displayed high thermal stability. Graphical Abstract Donor-Bridge- Accepter (D-B-A) based Heteroleptic Zn(II) complexes for OLEDs application.
合成了以 8-羟基喹啉为预配体、吡唑啉酮衍生物为辅助配体的杂锌（II）配合物，并通过 NMR、质谱、FT-IR、UV-vis 和元素分析对其结构进行了确认。这些配合物在固态和溶液态下表现出良好的光致发光性能，发射波长范围为 505-544nm，量子产率为 0.38-0.50。此外，这些配合物的寿命也在 0.037-0.043ms 范围内。这些配合物在不同极性和非极性溶剂中由于分子内电荷转移（ICT）而发生 25-30nm 的位移。这些配合物的能带隙约为2.60eV。所有配合物的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）通过循环伏安法确定，范围在(-5.29eV)和~(-2.69eV)之间。利用 Spartan'18 软件中的密度泛函理论（DFT），采用 B3LYP/6-31G*基组对能带隙、前线分子轨道（FMO）能级和几何结构进行了优化。所有配合物都表现出很高的热稳定性。图摘要基于给体-桥-受体（D-B-A）的杂锌（II）配合物用于 OLED 应用。
