Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313256875> ?p ?o ?g. }
- W4313256875 endingPage "114004" @default.
- W4313256875 startingPage "114004" @default.
- W4313256875 abstract "The donor-π-conjugated bridge-acceptor (D-π-A) is a classical framework to design high-performance organic electro-optical materials. In this work, based on the π-conjugated dihydrotetraazapentacenes (DHTPs), four isomers (1–4) with D(–NH2)-π(DHTPs)-A(–NO2) framework are designed and characterized. The 2 and 3 originate from single-hydrogen migration of 1, and 4 derives from double-hydrogen migration of 1. Significantly, the change of hydrogen position on DHTPs bridge can affect their nonlinear optics (NLO) property. Compared with the first hyperpolarizability (βtot) (4.08 × 103a.u.) of 1, the 6.90 × 103-2.56 × 104 a.u. of 2–4 are enhanced. More interestingly, the 4 has largest βtot value of 2.56 × 104, which is approximately equal to the sum of 6.90 × 103 a.u. of 2 and 1.82 × 104 a.u. of 3. Furthermore, the change of hydrogen position on DHTPs brings some distinctive changes in their geometric structure, nucleus-independent chemical shifts (NICS) value, natural population analysis (NPA) charge, UV–vis absorption spectrum along with its other electronic property that might be beneficial to explore their structure–property relationships." @default.
- W4313256875 created "2023-01-06" @default.
- W4313256875 creator A5007861185 @default.
- W4313256875 creator A5017239065 @default.
- W4313256875 creator A5022012433 @default.
- W4313256875 creator A5045197865 @default.
- W4313256875 creator A5054852294 @default.
- W4313256875 date "2023-02-01" @default.
- W4313256875 modified "2023-09-23" @default.
- W4313256875 title "The change of hydrogen position on π-conjugated bridge to affect NLO property of D(–NH2)-π(DHTPs)-A(–NO2) system" @default.
- W4313256875 cites W1963600906 @default.
- W4313256875 cites W1973336827 @default.
- W4313256875 cites W1977309801 @default.
- W4313256875 cites W1980736954 @default.
- W4313256875 cites W1981546475 @default.
- W4313256875 cites W1984060595 @default.
- W4313256875 cites W1986972693 @default.
- W4313256875 cites W1988715706 @default.
- W4313256875 cites W1990437495 @default.
- W4313256875 cites W1993529988 @default.
- W4313256875 cites W2026317102 @default.
- W4313256875 cites W2031504612 @default.
- W4313256875 cites W2039943569 @default.
- W4313256875 cites W2053248916 @default.
- W4313256875 cites W2053559403 @default.
- W4313256875 cites W2071498608 @default.
- W4313256875 cites W2081874807 @default.
- W4313256875 cites W2089719591 @default.
- W4313256875 cites W2107801265 @default.
- W4313256875 cites W2119352319 @default.
- W4313256875 cites W2132525235 @default.
- W4313256875 cites W2137859621 @default.
- W4313256875 cites W2148284063 @default.
- W4313256875 cites W2175027214 @default.
- W4313256875 cites W2236101874 @default.
- W4313256875 cites W2262164790 @default.
- W4313256875 cites W2479952137 @default.
- W4313256875 cites W2604991128 @default.
- W4313256875 cites W2617301021 @default.
- W4313256875 cites W2735668472 @default.
- W4313256875 cites W2792781920 @default.
- W4313256875 cites W2793718661 @default.
- W4313256875 cites W2797333726 @default.
- W4313256875 cites W2890614231 @default.
- W4313256875 cites W2953776797 @default.
- W4313256875 cites W3009547432 @default.
- W4313256875 cites W3022744074 @default.
- W4313256875 cites W3034026053 @default.
- W4313256875 cites W3034308702 @default.
- W4313256875 cites W3088561049 @default.
- W4313256875 cites W3120878157 @default.
- W4313256875 cites W3128020958 @default.
- W4313256875 cites W3131374287 @default.
- W4313256875 cites W3135270206 @default.
- W4313256875 cites W3157392948 @default.
- W4313256875 cites W4307111216 @default.
- W4313256875 doi "https://doi.org/10.1016/j.comptc.2022.114004" @default.
- W4313256875 hasPublicationYear "2023" @default.
- W4313256875 type Work @default.
- W4313256875 citedByCount "0" @default.
- W4313256875 crossrefType "journal-article" @default.
- W4313256875 hasAuthorship W4313256875A5007861185 @default.
- W4313256875 hasAuthorship W4313256875A5017239065 @default.
- W4313256875 hasAuthorship W4313256875A5022012433 @default.
- W4313256875 hasAuthorship W4313256875A5045197865 @default.
- W4313256875 hasAuthorship W4313256875A5054852294 @default.
- W4313256875 hasConcept C10138342 @default.
- W4313256875 hasConcept C112613896 @default.
- W4313256875 hasConcept C119824511 @default.
- W4313256875 hasConcept C120665830 @default.
- W4313256875 hasConcept C121332964 @default.
- W4313256875 hasConcept C125287762 @default.
- W4313256875 hasConcept C139287275 @default.
- W4313256875 hasConcept C144024400 @default.
- W4313256875 hasConcept C147597530 @default.
- W4313256875 hasConcept C149923435 @default.
- W4313256875 hasConcept C162324750 @default.
- W4313256875 hasConcept C178790620 @default.
- W4313256875 hasConcept C185592680 @default.
- W4313256875 hasConcept C188082385 @default.
- W4313256875 hasConcept C198082294 @default.
- W4313256875 hasConcept C2779892579 @default.
- W4313256875 hasConcept C2780694488 @default.
- W4313256875 hasConcept C2908647359 @default.
- W4313256875 hasConcept C32909587 @default.
- W4313256875 hasConcept C512968161 @default.
- W4313256875 hasConcept C521977710 @default.
- W4313256875 hasConcept C62520636 @default.
- W4313256875 hasConcept C71240020 @default.
- W4313256875 hasConcept C8010536 @default.
- W4313256875 hasConceptScore W4313256875C10138342 @default.
- W4313256875 hasConceptScore W4313256875C112613896 @default.
- W4313256875 hasConceptScore W4313256875C119824511 @default.
- W4313256875 hasConceptScore W4313256875C120665830 @default.
- W4313256875 hasConceptScore W4313256875C121332964 @default.
- W4313256875 hasConceptScore W4313256875C125287762 @default.
- W4313256875 hasConceptScore W4313256875C139287275 @default.
- W4313256875 hasConceptScore W4313256875C144024400 @default.