In 2019 CHEM MATER published article about ACTIVATED DELAYED FLUORESCENCE; LIGHT-EMITTING-DIODES; MOLECULAR-ORBITAL METHODS; BIPOLAR HOST MATERIALS; HIGH-EFFICIENCY; BLUE ELECTROPHOSPHORESCENCE; INTERMOLECULAR INTERACTIONS; DEGRADATION MECHANISMS; ELECTRONIC-STRUCTURE; THEORETICAL INSIGHT in [Li, Huifang; Hong, Minki; Scarpaci, Annabelle; He, Xuyang; Risko, Chad; Sears, John S.; Barlow, Stephen; Winget, Paul; Marder, Seth R.; Bredas, Jean-Luc] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA; [Li, Huifang; Hong, Minki; Scarpaci, Annabelle; He, Xuyang; Risko, Chad; Sears, John S.; Barlow, Stephen; Winget, Paul; Marder, Seth R.; Bredas, Jean-Luc] Georgia Inst Technol, Ctr Organ Photon & Elect, Atlanta, GA 30332 USA; [Li, Huifang; Hong, Minki; Kim, Dongwook; Bredas, Jean-Luc] King Abdullah Univ Sci & Technol, Lab Computat & Theoret Chem Adv Mat, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia; [Risko, Chad] Univ Kentucky, Dept Chem, Lexington, KY 40506 USA; [Risko, Chad] Univ Kentucky, CAER, Lexington, KY 40506 USA; [Kim, Dongwook] Kyonggi Univ, Dept Chem, 154-42 Gwanggyosan Ro, Suwon 16227, South Korea in 2019, Cited 71. The Name is 4,4′-Dibromobiphenyl. Through research, I have a further understanding and discovery of 92-86-4. Computed Properties of C12H8Br2
Aryl sulfones and phosphine oxides are widely used as molecular building blocks for host materials in the emissive layers of organic light-emitting diodes. In this context, the chemical stability of such molecules in the triplet state is of paramount concern to long-term device performance. Here, we explore the triplet excited-state (T-1) chemical stabilities of aryl sulfonyl and aryl phosphoryl molecules by means of UV absorption spectroscopy and density functional theory calculations. Both the sulfur-carbon bonds of the aryl sulfonyl molecules and the phosphorus-carbon bonds of aryl phosphoryl derivatives are significantly more vulnerable to dissociation in the T-1 state when compared to the ground (S-0) state. Although the vertical S-0 -> T-1 transitions correspond to nonbonding -> pi-orbital transitions, geometry relaxations in the T-1 state lead to sigma-sigma* character over the respective sulfur-carbon or phosphorus carbon bond, a result of significant electronic state mixing, which facilitates bond dissociation. Both the activation energy for bond dissociation and the bond dissociation energy in the T-1 state are found to vary linearly with the adiabatic T-1-state energy. Specifically, as T-1 becomes more energetically stable, the activation energy becomes larger, and dissociation becomes less likely, that is, more endothermic or less exothermic. While substitutions of electron-donating or -accepting units onto the aryl sulfones and aryl phosphine oxides have only marginal influence on the dissociation reactions, extension of the pi-conjugation of the aryl groups leads to a significant reduction in the triplet energy and a considerable enhancement in the Ty-state chemical stabilities.
Welcome to talk about 92-86-4, If you have any questions, you can contact Li, HF; Hong, MK; Scarpaci, A; He, XY; Risko, C; Sears, JS; Barlow, S; Winget, P; Marder, SR; Kim, D; Bredas, JL or send Email.. Computed Properties of C12H8Br2
Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem