Matches in SemOpenAlex for { <https://semopenalex.org/work/W4295682143> ?p ?o ?g. }
- W4295682143 endingPage "6603" @default.
- W4295682143 startingPage "6594" @default.
- W4295682143 abstract "Singlet–triplet gap (ΔES – T) and spin–orbit coupling (SOC) primarily govern intersystem crossing (ISC)-mediated photo- and electro-luminescence processes. Structural-twist in organic molecules is known to improve ISC efficiency. However, how and to what extent a twist affects the ΔES – T and SOC are not yet fully understood. In this work, the impact of molecular-twist on these energetics governing ISC is unveiled in a series of highly fluorescent prototype perylenediimides (PDIs) in dichloromethane implementing reliable quantum-chemical calculations. While S1 → T1 ISC remains suppressed with increasing twist, a relatively larger decrease in ΔES – T together with a modest increase in SOC results in enhanced S1 →T2 ISC. Significantly modulated ISC rates are predicted in a few experimentally relevant −CN- and −Br-substituted PDIs, where twist of varied extent arises naturally depending on substituent’s chemical nature, numbers, and positions. This study uncovers the critical role of molecular-twist in tailoring ISC and thereby helps designing functional organic triplet-generating materials." @default.
- W4295682143 created "2022-09-14" @default.
- W4295682143 creator A5061737589 @default.
- W4295682143 creator A5090084444 @default.
- W4295682143 date "2022-09-14" @default.
- W4295682143 modified "2023-10-17" @default.
- W4295682143 title "Origins of Molecular-Twist-Triggered Intersystem Crossing in Functional Perylenediimides: Singlet–Triplet Gap versus Spin–Orbit Coupling" @default.
- W4295682143 cites W1967068458 @default.
- W4295682143 cites W1971636610 @default.
- W4295682143 cites W1977183685 @default.
- W4295682143 cites W1977282984 @default.
- W4295682143 cites W1987741147 @default.
- W4295682143 cites W2029032081 @default.
- W4295682143 cites W2029961407 @default.
- W4295682143 cites W2035227225 @default.
- W4295682143 cites W2051409195 @default.
- W4295682143 cites W2074573245 @default.
- W4295682143 cites W2076757103 @default.
- W4295682143 cites W2085644131 @default.
- W4295682143 cites W2090902604 @default.
- W4295682143 cites W2112145363 @default.
- W4295682143 cites W2112850441 @default.
- W4295682143 cites W2114561115 @default.
- W4295682143 cites W2150702843 @default.
- W4295682143 cites W2267665210 @default.
- W4295682143 cites W2314023052 @default.
- W4295682143 cites W2315932743 @default.
- W4295682143 cites W2323921122 @default.
- W4295682143 cites W2329717581 @default.
- W4295682143 cites W2332684359 @default.
- W4295682143 cites W2428307817 @default.
- W4295682143 cites W2512500988 @default.
- W4295682143 cites W2560931874 @default.
- W4295682143 cites W2562164133 @default.
- W4295682143 cites W2592066197 @default.
- W4295682143 cites W2613314831 @default.
- W4295682143 cites W2616368458 @default.
- W4295682143 cites W2767574538 @default.
- W4295682143 cites W2799566423 @default.
- W4295682143 cites W2801909062 @default.
- W4295682143 cites W2808207373 @default.
- W4295682143 cites W2885622848 @default.
- W4295682143 cites W2913111618 @default.
- W4295682143 cites W2944142223 @default.
- W4295682143 cites W2999908364 @default.
- W4295682143 cites W3021518424 @default.
- W4295682143 cites W3029409762 @default.
- W4295682143 cites W3041162111 @default.
- W4295682143 cites W3046537971 @default.
- W4295682143 cites W3049518704 @default.
- W4295682143 cites W3085699917 @default.
- W4295682143 cites W3111073034 @default.
- W4295682143 cites W3164525798 @default.
- W4295682143 cites W3170884103 @default.
- W4295682143 cites W3172956089 @default.
- W4295682143 cites W3183608354 @default.
- W4295682143 cites W3184517075 @default.
- W4295682143 cites W3191467854 @default.
- W4295682143 cites W3192889016 @default.
- W4295682143 cites W3193860330 @default.
- W4295682143 cites W3204423707 @default.
- W4295682143 cites W4200065152 @default.
- W4295682143 cites W4206436693 @default.
- W4295682143 cites W4256172841 @default.
- W4295682143 cites W4283313537 @default.
- W4295682143 doi "https://doi.org/10.1021/acs.jpca.2c03455" @default.
- W4295682143 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36103245" @default.
- W4295682143 hasPublicationYear "2022" @default.
- W4295682143 type Work @default.
- W4295682143 citedByCount "7" @default.
- W4295682143 countsByYear W42956821432022 @default.
- W4295682143 countsByYear W42956821432023 @default.
- W4295682143 crossrefType "journal-article" @default.
- W4295682143 hasAuthorship W4295682143A5061737589 @default.
- W4295682143 hasAuthorship W4295682143A5090084444 @default.
- W4295682143 hasConcept C121332964 @default.
- W4295682143 hasConcept C131584629 @default.
- W4295682143 hasConcept C147597530 @default.
- W4295682143 hasConcept C159467904 @default.
- W4295682143 hasConcept C178790620 @default.
- W4295682143 hasConcept C181500209 @default.
- W4295682143 hasConcept C184779094 @default.
- W4295682143 hasConcept C185592680 @default.
- W4295682143 hasConcept C191897082 @default.
- W4295682143 hasConcept C192562407 @default.
- W4295682143 hasConcept C2524010 @default.
- W4295682143 hasConcept C2776196297 @default.
- W4295682143 hasConcept C2778689049 @default.
- W4295682143 hasConcept C32909587 @default.
- W4295682143 hasConcept C33062035 @default.
- W4295682143 hasConcept C33923547 @default.
- W4295682143 hasConcept C41999313 @default.
- W4295682143 hasConcept C42704618 @default.
- W4295682143 hasConcept C71240020 @default.
- W4295682143 hasConcept C73978554 @default.
- W4295682143 hasConcept C75473681 @default.
- W4295682143 hasConcept C97355855 @default.
- W4295682143 hasConceptScore W4295682143C121332964 @default.