Matches in SemOpenAlex for { <https://semopenalex.org/work/W2316937443> ?p ?o ?g. }
- W2316937443 endingPage "1098" @default.
- W2316937443 startingPage "1094" @default.
- W2316937443 abstract "Switching on an external electric field (F) along the electron correlation direction produces a giant enhancement of the second hyperpolarizability γ in a polyaromatic diradicaloid having intermediate diradical character. This has been evidenced by carrying out spin-unrestricted density functional theory calculations with the LC-UBLYP long-range corrected exchange-correlation functional for the s-indaceno[1,2,3-cd;5,6,7-c′d′]diphenalene (IDPL) diradical compound in comparison to a closed-shell analogue of similar size composed of two pyrene moieties (PY2). For IDPL, the field-induced enhancement ratio is estimated to reach 4 orders of magnitude for an electric field of 0.0077 a.u., whereas it is less than a factor of 2 for PY2. Moreover, an enhancement is also observed by substituting both-end phenalenyl rings of IDPL with donor (NH2)/acceptor (NO2) groups, but this enhancement is limited to about 2 orders of magnitude. These enhancements are associated with a reduction of the diradical character (and therefore an improved thermal stability) as well as with the appearance of substantial type-I contributions to γ." @default.
- W2316937443 created "2016-06-24" @default.
- W2316937443 creator A5002615932 @default.
- W2316937443 creator A5003333368 @default.
- W2316937443 creator A5014621838 @default.
- W2316937443 creator A5017571697 @default.
- W2316937443 creator A5026212687 @default.
- W2316937443 creator A5033455404 @default.
- W2316937443 creator A5034440812 @default.
- W2316937443 creator A5048994262 @default.
- W2316937443 creator A5063040523 @default.
- W2316937443 creator A5080525797 @default.
- W2316937443 creator A5082105288 @default.
- W2316937443 date "2011-04-19" @default.
- W2316937443 modified "2023-10-10" @default.
- W2316937443 title "Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor–Acceptor Substitution" @default.
- W2316937443 cites W1967032220 @default.
- W2316937443 cites W1967206353 @default.
- W2316937443 cites W1972703538 @default.
- W2316937443 cites W1980812126 @default.
- W2316937443 cites W1982639418 @default.
- W2316937443 cites W1983170867 @default.
- W2316937443 cites W1987387392 @default.
- W2316937443 cites W1991137166 @default.
- W2316937443 cites W1996182283 @default.
- W2316937443 cites W2000637544 @default.
- W2316937443 cites W2004348234 @default.
- W2316937443 cites W2004877710 @default.
- W2316937443 cites W2014738150 @default.
- W2316937443 cites W2014935324 @default.
- W2316937443 cites W2016688873 @default.
- W2316937443 cites W2017680718 @default.
- W2316937443 cites W2023719722 @default.
- W2316937443 cites W2030628997 @default.
- W2316937443 cites W2033590759 @default.
- W2316937443 cites W2046989310 @default.
- W2316937443 cites W2047721360 @default.
- W2316937443 cites W2052158802 @default.
- W2316937443 cites W2052567914 @default.
- W2316937443 cites W2057396238 @default.
- W2316937443 cites W2058122340 @default.
- W2316937443 cites W2063727952 @default.
- W2316937443 cites W2066143940 @default.
- W2316937443 cites W2066870295 @default.
- W2316937443 cites W2072084171 @default.
- W2316937443 cites W2075258945 @default.
- W2316937443 cites W2081528954 @default.
- W2316937443 cites W2094267599 @default.
- W2316937443 cites W2119903196 @default.
- W2316937443 cites W2151562103 @default.
- W2316937443 cites W2155668779 @default.
- W2316937443 cites W2162348793 @default.
- W2316937443 cites W2321352373 @default.
- W2316937443 cites W4233515809 @default.
- W2316937443 doi "https://doi.org/10.1021/jz200383a" @default.
- W2316937443 hasPublicationYear "2011" @default.
- W2316937443 type Work @default.
- W2316937443 sameAs 2316937443 @default.
- W2316937443 citedByCount "109" @default.
- W2316937443 countsByYear W23169374432012 @default.
- W2316937443 countsByYear W23169374432013 @default.
- W2316937443 countsByYear W23169374432014 @default.
- W2316937443 countsByYear W23169374432015 @default.
- W2316937443 countsByYear W23169374432016 @default.
- W2316937443 countsByYear W23169374432017 @default.
- W2316937443 countsByYear W23169374432018 @default.
- W2316937443 countsByYear W23169374432019 @default.
- W2316937443 countsByYear W23169374432020 @default.
- W2316937443 countsByYear W23169374432021 @default.
- W2316937443 countsByYear W23169374432022 @default.
- W2316937443 countsByYear W23169374432023 @default.
- W2316937443 crossrefType "journal-article" @default.
- W2316937443 hasAuthorship W2316937443A5002615932 @default.
- W2316937443 hasAuthorship W2316937443A5003333368 @default.
- W2316937443 hasAuthorship W2316937443A5014621838 @default.
- W2316937443 hasAuthorship W2316937443A5017571697 @default.
- W2316937443 hasAuthorship W2316937443A5026212687 @default.
- W2316937443 hasAuthorship W2316937443A5033455404 @default.
- W2316937443 hasAuthorship W2316937443A5034440812 @default.
- W2316937443 hasAuthorship W2316937443A5048994262 @default.
- W2316937443 hasAuthorship W2316937443A5063040523 @default.
- W2316937443 hasAuthorship W2316937443A5080525797 @default.
- W2316937443 hasAuthorship W2316937443A5082105288 @default.
- W2316937443 hasConcept C117633835 @default.
- W2316937443 hasConcept C121332964 @default.
- W2316937443 hasConcept C139287275 @default.
- W2316937443 hasConcept C147597530 @default.
- W2316937443 hasConcept C152365726 @default.
- W2316937443 hasConcept C159467904 @default.
- W2316937443 hasConcept C178790620 @default.
- W2316937443 hasConcept C181500209 @default.
- W2316937443 hasConcept C184779094 @default.
- W2316937443 hasConcept C185592680 @default.
- W2316937443 hasConcept C26873012 @default.
- W2316937443 hasConcept C2779892579 @default.
- W2316937443 hasConcept C2780694488 @default.
- W2316937443 hasConcept C32909587 @default.
- W2316937443 hasConcept C33062035 @default.