FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3204161884> ?p ?o ?g. }

• W3204161884 endingPage "23997" @default.
• W3204161884 startingPage "23986" @default.
• W3204161884 abstract "To realize the precise manipulation of the optoelectrical properties of boron-nitrogen (B-N) unit-doped polycyclic aromatic hydrocarbons (PAHs), unraveling the structure-property relationship behind them is of vital importance. In this work, we take two representative NBN-doped PAHs with similar structures (NBN-5 and NBN-6) as examples and explore the influence of molecular packing on their photophysical properties in different environments (including dilute solution, amorphous aggregate and crystal) using a theoretical protocol that combines molecular dynamics (MD) simulations and thermal vibration correlation function coupled quantum mechanics/molecular mechanics (QM/MM) calculations. We found that the different symmetries of the transition orbitals in NBN-5 and NBN-6 lead to their distinct distributions of transition orbitals, with NBN-5 delocalizing on the whole backbone and NBN-6 bearing clear intramolecular charge transfer. Therefore, the S1 state of NBN-6 demonstrates redshifted emission spectra in contrast to those of NBN-5. We confirmed that NBN-6 in dilute solution is more flexible than NBN-6 in aggregated states. After aggregation, the fluorescent quantum efficiency (FQE) of NBN-6 increases significantly with the nonradiative decay constants decreasing by 2-4 orders of magnitude, because the dense molecular packing in the aggregated state could effectively suppress the out-of-plane rotation and distortion of the phenyl-ring at the boron position, indicating its AIE feature. While the photophysical properties of conjugated NBN-5 with high rigidity are independent of the environment, showing bright emission in both solution and solid states, consistent with the experimental results. Our theoretical protocol is general and applicable to other doped PAHs, thus laying a solid foundation for the rational design of advanced materials." @default.
• W3204161884 created "2021-10-11" @default.
• W3204161884 creator A5018740261 @default.
• W3204161884 creator A5033550056 @default.
• W3204161884 creator A5039437624 @default.
• W3204161884 date "2021-01-01" @default.
• W3204161884 modified "2023-10-16" @default.
• W3204161884 title "Aggregation effects on photophysical properties of NBN-doped polycyclic aromatic hydrocarbons: a theoretical study" @default.
• W3204161884 cites W1176326698 @default.
• W3204161884 cites W1970127494 @default.
• W3204161884 cites W1976161355 @default.
• W3204161884 cites W1979544533 @default.
• W3204161884 cites W1980751782 @default.
• W3204161884 cites W1992634017 @default.
• W3204161884 cites W1994724903 @default.
• W3204161884 cites W1997151511 @default.
• W3204161884 cites W2000875788 @default.
• W3204161884 cites W2003286577 @default.
• W3204161884 cites W2009425071 @default.
• W3204161884 cites W2023271753 @default.
• W3204161884 cites W2030971064 @default.
• W3204161884 cites W2032411630 @default.
• W3204161884 cites W2032719166 @default.
• W3204161884 cites W2035199159 @default.
• W3204161884 cites W2035266068 @default.
• W3204161884 cites W2044591029 @default.
• W3204161884 cites W2045514511 @default.
• W3204161884 cites W2046427617 @default.
• W3204161884 cites W2050558047 @default.
• W3204161884 cites W2053248916 @default.
• W3204161884 cites W2058363175 @default.
• W3204161884 cites W2067570011 @default.
• W3204161884 cites W2070005238 @default.
• W3204161884 cites W2082917109 @default.
• W3204161884 cites W2083622774 @default.
• W3204161884 cites W2088902741 @default.
• W3204161884 cites W2092157292 @default.
• W3204161884 cites W2093401895 @default.
• W3204161884 cites W2094941054 @default.
• W3204161884 cites W2098967928 @default.
• W3204161884 cites W2098999559 @default.
• W3204161884 cites W2126582057 @default.
• W3204161884 cites W2129085471 @default.
• W3204161884 cites W2144821086 @default.
• W3204161884 cites W2147993766 @default.
• W3204161884 cites W2150697053 @default.
• W3204161884 cites W2163413179 @default.
• W3204161884 cites W2163611813 @default.
• W3204161884 cites W2167930632 @default.
• W3204161884 cites W2177603935 @default.
• W3204161884 cites W2179089067 @default.
• W3204161884 cites W2204097688 @default.
• W3204161884 cites W2321440049 @default.
• W3204161884 cites W2332156034 @default.
• W3204161884 cites W2332313114 @default.
• W3204161884 cites W2334213861 @default.
• W3204161884 cites W2472200296 @default.
• W3204161884 cites W2511341088 @default.
• W3204161884 cites W2552352303 @default.
• W3204161884 cites W2560066560 @default.
• W3204161884 cites W2582681951 @default.
• W3204161884 cites W2732946247 @default.
• W3204161884 cites W2745756545 @default.
• W3204161884 cites W2761806363 @default.
• W3204161884 cites W2883040981 @default.
• W3204161884 cites W2892409621 @default.
• W3204161884 cites W2917948399 @default.
• W3204161884 cites W2967567541 @default.
• W3204161884 cites W3035372459 @default.
• W3204161884 cites W3046241649 @default.
• W3204161884 cites W3116765842 @default.
• W3204161884 cites W3149749939 @default.
• W3204161884 cites W3149973926 @default.
• W3204161884 cites W3167024177 @default.
• W3204161884 doi "https://doi.org/10.1039/d1cp03726a" @default.
• W3204161884 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34664048" @default.
• W3204161884 hasPublicationYear "2021" @default.
• W3204161884 type Work @default.
• W3204161884 sameAs 3204161884 @default.
• W3204161884 citedByCount "9" @default.
• W3204161884 countsByYear W32041618842022 @default.
• W3204161884 countsByYear W32041618842023 @default.
• W3204161884 crossrefType "journal-article" @default.
• W3204161884 hasAuthorship W3204161884A5018740261 @default.
• W3204161884 hasAuthorship W3204161884A5033550056 @default.
• W3204161884 hasAuthorship W3204161884A5039437624 @default.
• W3204161884 hasConcept C139358910 @default.
• W3204161884 hasConcept C147597530 @default.
• W3204161884 hasConcept C159467904 @default.
• W3204161884 hasConcept C178790620 @default.
• W3204161884 hasConcept C185592680 @default.
• W3204161884 hasConcept C192562407 @default.
• W3204161884 hasConcept C32909587 @default.
• W3204161884 hasConcept C56052488 @default.
• W3204161884 hasConcept C59593255 @default.
• W3204161884 hasConcept C75079739 @default.
• W3204161884 hasConcept C8010536 @default.
• W3204161884 hasConceptScore W3204161884C139358910 @default.

• next