Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning was written by Narsaria, Ayush K.;Rauch, Florian;Krebs, Johannes;Endres, Peter;Friedrich, Alexandra;Krummenacher, Ivo;Braunschweig, Holger;Finze, Maik;Nitsch, Joern;Bickelhaupt, F. Matthias;Marder, Todd B.. And the article was included in Advanced Functional Materials in 2020.HPLC of Formula: 365564-07-4 This article mentions the following:
In this combined exptl. and theor. study, a computational protocol is reported to predict the excited states in D-π-A compounds containing the B(FXyl)2 (FXyl = 2,6-bis(trifluoromethyl)phenyl) acceptor group for the design of new thermally activated delayed fluorescence (TADF) emitters. To this end, the effect of different donor and π-bridge moieties on the energy gaps between local and charge-transfer singlet and triplet states is examined To prove this computationally aided design concept, the D-π-B(FXyl)2 compounds 1–5 were synthesized and fully characterized. The photophys. properties of these compounds in various solvents, polymeric film, and in a frozen matrix were investigated in detail and show excellent agreement with the computationally obtained data. Furthermore, a simple structure-property relationship is presented on the basis of the mol. fragment orbitals of the donor and the π-bridge, which minimize the relevant singlet-triplet gaps to achieve efficient TADF emitters. In the experiment, the researchers used many compounds, for example, 2-(3,5-Dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (cas: 365564-07-4HPLC of Formula: 365564-07-4).
2-(3,5-Dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (cas: 365564-07-4) belongs to ethers. Ether is less polar than esters, alcohols or amines because of the oxygen atom that is unable to participate in hydrogen bonding due to the presence of bulky alkyl groups on both sides of the oxygen atom. Electron-deficient reagents are also stabilized by ethers. For example, borane (BH3) is a useful reagent for making alcohols. Pure borane exists as its dimer, diborane (B2H6), a toxic gas that is inconvenient and hazardous to use. Borane forms stable complexes with ethers, however, and it is often supplied and used as its liquid complex with tetrahydrofuran (THF).HPLC of Formula: 365564-07-4
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem