Ramachandran C N
Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand, India, 247667.
J Fluoresc. 2024 May;34(3):1343-1351. doi: 10.1007/s10895-023-03365-2. Epub 2023 Aug 2.
Thermally activated delayed fluorescent emitters based on carbazole donor, benzonitrile acceptor with the linkers biphenyl, bipyridine and naphthalene are investigated using the density functional theoretical method. The molecule in which bipyridine acts as the linker with the least ΔE is further selected for the designing of a series of D-L-A framework TADF molecules. Remarkably, the ΔE is decreased successively by attaching the additional cyano groups at the acceptor site which is further reduced when the electron donating methoxy groups are attached at the donor site. To know the effect of substituents on ΔE the acceptor moiety of the D-L-A framework is modified with -F, -Cl and -CF substituents. The studies showed a relatively less decrement in the value of ΔE compared to the cyano substituted molecules. However, ΔE significantly reduced further on attaching methoxy groups at the donor site.
采用密度泛函理论方法研究了基于咔唑供体、苯甲腈受体以及联苯、联吡啶和萘连接体的热激活延迟荧光发射体。进一步选择联吡啶作为连接体且ΔE最小的分子来设计一系列D-L-A骨架的热激活延迟荧光（TADF）分子。值得注意的是，通过在受体位点连接额外的氰基，ΔE会依次降低，而当在供体位点连接供电子甲氧基时，ΔE会进一步降低。为了解取代基对ΔE的影响，用-F、-Cl和-CF取代基修饰D-L-A骨架的受体部分。研究表明，与氰基取代的分子相比，ΔE值的下降相对较小。然而，在供体位点连接甲氧基后，ΔE会进一步显著降低。
