Matches in SemOpenAlex for { <https://semopenalex.org/work/W4383041283> ?p ?o ?g. }
Showing items 1 to 72 of
72
with 100 items per page.
- W4383041283 abstract "Molecules where the first excited singlet state is lower energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund’s rule and currently there are only a few molecules which are known to have this property. Here, we screen the complete set of non-alternant hydrocarbons consisting of 5-, 6-, 7-membered rings fused into two-, three- and four-ring polycyclic systems. We identify several molecules where the symmetry of the ground-state structure is broken due to bond-length alternation. Through symmetry-constrained optimizations we identify several molecular cores where the singlet-triplet gap is inverted when the structure is in a higher symmetry, pentalene being a known example. We uncover a strategy to stabilize the molecular cores into their higher-symmetry structures with electron donors or acceptors. We design several substituted pentalenes, s-indacenes, and indeno[1,2,3-ef]heptalenes with inverted gaps, among which there are several synthetically known examples. In contrast to known inverted gap emitters, we identify the double-bond delocalized structure of their conjugated cores as the necessary condition to achieve the inverted gap. This strategy enables chemical tuning and paves the way for the rational design of polycyclic hydrocarbons with inverted singlet-triplet gaps. These molecules are prospective emitters if their properties can be optimized for use in OLEDs." @default.
- W4383041283 created "2023-07-04" @default.
- W4383041283 creator A5007563039 @default.
- W4383041283 creator A5069211255 @default.
- W4383041283 creator A5074474552 @default.
- W4383041283 date "2023-07-04" @default.
- W4383041283 modified "2023-10-02" @default.
- W4383041283 title "Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps" @default.
- W4383041283 doi "https://doi.org/10.26434/chemrxiv-2023-568ks" @default.
- W4383041283 hasPublicationYear "2023" @default.
- W4383041283 type Work @default.
- W4383041283 citedByCount "0" @default.
- W4383041283 crossrefType "posted-content" @default.
- W4383041283 hasAuthorship W4383041283A5007563039 @default.
- W4383041283 hasAuthorship W4383041283A5069211255 @default.
- W4383041283 hasAuthorship W4383041283A5074474552 @default.
- W4383041283 hasBestOaLocation W43830412831 @default.
- W4383041283 hasConcept C121332964 @default.
- W4383041283 hasConcept C147597530 @default.
- W4383041283 hasConcept C150759737 @default.
- W4383041283 hasConcept C159467904 @default.
- W4383041283 hasConcept C161522054 @default.
- W4383041283 hasConcept C171250308 @default.
- W4383041283 hasConcept C178790620 @default.
- W4383041283 hasConcept C181500209 @default.
- W4383041283 hasConcept C184779094 @default.
- W4383041283 hasConcept C185592680 @default.
- W4383041283 hasConcept C192562407 @default.
- W4383041283 hasConcept C2779227376 @default.
- W4383041283 hasConcept C2779725436 @default.
- W4383041283 hasConcept C32909587 @default.
- W4383041283 hasConcept C33062035 @default.
- W4383041283 hasConcept C41999313 @default.
- W4383041283 hasConcept C69523127 @default.
- W4383041283 hasConcept C70050531 @default.
- W4383041283 hasConcept C76766466 @default.
- W4383041283 hasConceptScore W4383041283C121332964 @default.
- W4383041283 hasConceptScore W4383041283C147597530 @default.
- W4383041283 hasConceptScore W4383041283C150759737 @default.
- W4383041283 hasConceptScore W4383041283C159467904 @default.
- W4383041283 hasConceptScore W4383041283C161522054 @default.
- W4383041283 hasConceptScore W4383041283C171250308 @default.
- W4383041283 hasConceptScore W4383041283C178790620 @default.
- W4383041283 hasConceptScore W4383041283C181500209 @default.
- W4383041283 hasConceptScore W4383041283C184779094 @default.
- W4383041283 hasConceptScore W4383041283C185592680 @default.
- W4383041283 hasConceptScore W4383041283C192562407 @default.
- W4383041283 hasConceptScore W4383041283C2779227376 @default.
- W4383041283 hasConceptScore W4383041283C2779725436 @default.
- W4383041283 hasConceptScore W4383041283C32909587 @default.
- W4383041283 hasConceptScore W4383041283C33062035 @default.
- W4383041283 hasConceptScore W4383041283C41999313 @default.
- W4383041283 hasConceptScore W4383041283C69523127 @default.
- W4383041283 hasConceptScore W4383041283C70050531 @default.
- W4383041283 hasConceptScore W4383041283C76766466 @default.
- W4383041283 hasFunder F4320321504 @default.
- W4383041283 hasLocation W43830412831 @default.
- W4383041283 hasOpenAccess W4383041283 @default.
- W4383041283 hasPrimaryLocation W43830412831 @default.
- W4383041283 hasRelatedWork W2008843824 @default.
- W4383041283 hasRelatedWork W2018532277 @default.
- W4383041283 hasRelatedWork W2023739445 @default.
- W4383041283 hasRelatedWork W2031596997 @default.
- W4383041283 hasRelatedWork W2113505621 @default.
- W4383041283 hasRelatedWork W2144250234 @default.
- W4383041283 hasRelatedWork W2783978409 @default.
- W4383041283 hasRelatedWork W4205244122 @default.
- W4383041283 hasRelatedWork W4236162669 @default.
- W4383041283 hasRelatedWork W4382049556 @default.
- W4383041283 isParatext "false" @default.
- W4383041283 isRetracted "false" @default.
- W4383041283 workType "article" @default.