Matches in SemOpenAlex for { <https://semopenalex.org/work/W2944317700> ?p ?o ?g. }
- W2944317700 endingPage "8845" @default.
- W2944317700 startingPage "8834" @default.
- W2944317700 abstract "Quantum chemistry and time-resolved spectroscopy are applied to rationalize how singlet fission (SF) is affected by systematic chemical modifications introduced into phenazinothiadiazoles (PTD). Substitution of the terminal aromatic ring of TIPS-tetracene by a thiadiazole group leads to a considerable change in the relative energies of its S1 and T1 states. Thus, in contrast to TIPS-tetracene, SF becomes exothermic for various PTD derivatives, which show S1–2T1 energy differences as high as 0.15 eV. This enables SF in PTD as corroborated by femtosecond transient absorption spectroscopy and TD-DFT calculations. The latter report T-T spectra consistent with thin film UV–vis femtosecond transient absorption of PTDs at long delays. TD-DFT calculations also show that the S1–T1 energy gap can be rationally tuned by introducing N atoms into the aromatic scaffold and by the halogenation of one side ring of the PTD. In addition, the specific S1-to-1(T1T1) electronic coupling depends on the crystal morphology and the electronic properties simultaneously. Thus, both of them govern the strength and the interplay between direct and superexchange couplings, which in the most favorable cases accelerate SF to rate constants beyond (100 fs)−1. Remarkably, direct coupling was found to contribute considerably to the total effective coupling and even to dominate it for some PTDs investigated here. A quantum yield of 200% is obtained on the early picosecond time scale for all compounds studied here, which is reduced to 100% due to triplet–triplet annihilation after a few nanoseconds." @default.
- W2944317700 created "2019-05-16" @default.
- W2944317700 creator A5007284004 @default.
- W2944317700 creator A5021791344 @default.
- W2944317700 creator A5028719633 @default.
- W2944317700 creator A5040835163 @default.
- W2944317700 creator A5041317047 @default.
- W2944317700 creator A5047451884 @default.
- W2944317700 creator A5047599820 @default.
- W2944317700 creator A5054566755 @default.
- W2944317700 creator A5058706932 @default.
- W2944317700 creator A5070814314 @default.
- W2944317700 creator A5082839273 @default.
- W2944317700 creator A5089587116 @default.
- W2944317700 date "2019-05-07" @default.
- W2944317700 modified "2023-10-17" @default.
- W2944317700 title "Tailoring Ultrafast Singlet Fission by the Chemical Modification of Phenazinothiadiazoles" @default.
- W2944317700 cites W1612604502 @default.
- W2944317700 cites W1941080825 @default.
- W2944317700 cites W1962122239 @default.
- W2944317700 cites W1966551387 @default.
- W2944317700 cites W1973129735 @default.
- W2944317700 cites W1973336827 @default.
- W2944317700 cites W1986829915 @default.
- W2944317700 cites W1993249202 @default.
- W2944317700 cites W1999082732 @default.
- W2944317700 cites W2001563393 @default.
- W2944317700 cites W2002475605 @default.
- W2944317700 cites W2004220235 @default.
- W2944317700 cites W2009444482 @default.
- W2944317700 cites W2021060799 @default.
- W2944317700 cites W2024603118 @default.
- W2944317700 cites W2026172453 @default.
- W2944317700 cites W2030475835 @default.
- W2944317700 cites W2030828517 @default.
- W2944317700 cites W2032796094 @default.
- W2944317700 cites W2036604963 @default.
- W2944317700 cites W2036722200 @default.
- W2944317700 cites W2037736786 @default.
- W2944317700 cites W2041079299 @default.
- W2944317700 cites W2042438021 @default.
- W2944317700 cites W2042641283 @default.
- W2944317700 cites W2051559217 @default.
- W2944317700 cites W2054034235 @default.
- W2944317700 cites W2058242045 @default.
- W2944317700 cites W2065281647 @default.
- W2944317700 cites W2065802377 @default.
- W2944317700 cites W2066037763 @default.
- W2944317700 cites W2067664075 @default.
- W2944317700 cites W2072276761 @default.
- W2944317700 cites W2073347100 @default.
- W2944317700 cites W2086428976 @default.
- W2944317700 cites W2088814506 @default.
- W2944317700 cites W2089189596 @default.
- W2944317700 cites W2094622988 @default.
- W2944317700 cites W2102499689 @default.
- W2944317700 cites W2109380714 @default.
- W2944317700 cites W2132624011 @default.
- W2944317700 cites W2137461109 @default.
- W2944317700 cites W2155751707 @default.
- W2944317700 cites W2159849853 @default.
- W2944317700 cites W2207898330 @default.
- W2944317700 cites W2227711753 @default.
- W2944317700 cites W2290223788 @default.
- W2944317700 cites W2295944171 @default.
- W2944317700 cites W2315807761 @default.
- W2944317700 cites W2316844554 @default.
- W2944317700 cites W2318985745 @default.
- W2944317700 cites W2320842593 @default.
- W2944317700 cites W2324049373 @default.
- W2944317700 cites W2327469323 @default.
- W2944317700 cites W2327751214 @default.
- W2944317700 cites W2329374954 @default.
- W2944317700 cites W2330663998 @default.
- W2944317700 cites W2332525583 @default.
- W2944317700 cites W2333081882 @default.
- W2944317700 cites W2334767956 @default.
- W2944317700 cites W2339250267 @default.
- W2944317700 cites W2346970089 @default.
- W2944317700 cites W2405672160 @default.
- W2944317700 cites W2409112513 @default.
- W2944317700 cites W2431280580 @default.
- W2944317700 cites W2443475327 @default.
- W2944317700 cites W2485647817 @default.
- W2944317700 cites W2513952891 @default.
- W2944317700 cites W2560498444 @default.
- W2944317700 cites W2636362094 @default.
- W2944317700 cites W2752399017 @default.
- W2944317700 cites W2752559250 @default.
- W2944317700 cites W2755979363 @default.
- W2944317700 cites W2767622033 @default.
- W2944317700 cites W2789289636 @default.
- W2944317700 cites W2792913817 @default.
- W2944317700 cites W2797333726 @default.
- W2944317700 cites W2809932636 @default.
- W2944317700 cites W2884070390 @default.
- W2944317700 cites W2885513326 @default.
- W2944317700 cites W3098880726 @default.