Matches in SemOpenAlex for { <https://semopenalex.org/work/W2766963756> ?p ?o ?g. }
- W2766963756 endingPage "25478" @default.
- W2766963756 startingPage "25472" @default.
- W2766963756 abstract "Based on s-indaceno[1,2,3-cd;5,6,7-c′d′]diphenalene (1) consisting of two phenalenyl moieties, the monomer 2 and its dimer 22 are designed by boron and nitrogen atoms substituting the central carbon atoms of phenalenyl moieties. Calculated energy decompose analysis (EDA) shows that the orbital interaction for 22 possesses a large attractive contribution of −18.31 kcal mol–1, which is dominated by the π–π stacking interaction between the upper and the lower π-conjugated units. Interestingly, the natural population analysis (NPA) charge and the transition density matrix (TDM) show that both intramolecular charge transfer and intermolecular charge transfer (CT) exist in 22. Further, the first hyperpolarizability (βtot = 4.56 × 104 au) of 2 with intramolecular CT is greatly larger than that of reported molecule 3 (5.45 × 103 au) with intermolecular CT. Significantly, 22 exhibits the largest βtot value to be 1.42 × 105 au, which is caused by combining the intra- and intermolecular CT transitions (βx = 1.40 × 1..." @default.
- W2766963756 created "2017-11-10" @default.
- W2766963756 creator A5007861185 @default.
- W2766963756 creator A5013189975 @default.
- W2766963756 creator A5026568078 @default.
- W2766963756 creator A5049004160 @default.
- W2766963756 date "2017-11-07" @default.
- W2766963756 modified "2023-10-13" @default.
- W2766963756 title "Intra- and Intermolecular Charge Transfer in a Novel Dimer: Cooperatively Enhancing Second-Order Optical Nonlinearity" @default.
- W2766963756 cites W1874541761 @default.
- W2766963756 cites W1887625185 @default.
- W2766963756 cites W1945283427 @default.
- W2766963756 cites W1964164328 @default.
- W2766963756 cites W1965228720 @default.
- W2766963756 cites W1968730224 @default.
- W2766963756 cites W1970900112 @default.
- W2766963756 cites W1974810177 @default.
- W2766963756 cites W1975879685 @default.
- W2766963756 cites W1983462489 @default.
- W2766963756 cites W1989997572 @default.
- W2766963756 cites W2006079418 @default.
- W2766963756 cites W2020986397 @default.
- W2766963756 cites W2021628093 @default.
- W2766963756 cites W2021954229 @default.
- W2766963756 cites W2024355976 @default.
- W2766963756 cites W2028735505 @default.
- W2766963756 cites W2029667189 @default.
- W2766963756 cites W2032638091 @default.
- W2766963756 cites W2034388458 @default.
- W2766963756 cites W2045396564 @default.
- W2766963756 cites W2049736146 @default.
- W2766963756 cites W2057240944 @default.
- W2766963756 cites W2060945833 @default.
- W2766963756 cites W2063438318 @default.
- W2766963756 cites W2067500462 @default.
- W2766963756 cites W2075728026 @default.
- W2766963756 cites W2078015018 @default.
- W2766963756 cites W2087833014 @default.
- W2766963756 cites W2089044568 @default.
- W2766963756 cites W2089351925 @default.
- W2766963756 cites W2104919283 @default.
- W2766963756 cites W2105184358 @default.
- W2766963756 cites W2109931506 @default.
- W2766963756 cites W2111705896 @default.
- W2766963756 cites W2120957361 @default.
- W2766963756 cites W2123385835 @default.
- W2766963756 cites W2131008659 @default.
- W2766963756 cites W2132525235 @default.
- W2766963756 cites W2147360572 @default.
- W2766963756 cites W2148941593 @default.
- W2766963756 cites W2150345533 @default.
- W2766963756 cites W2150697053 @default.
- W2766963756 cites W2151324716 @default.
- W2766963756 cites W2167872912 @default.
- W2766963756 cites W2171445884 @default.
- W2766963756 cites W2213050298 @default.
- W2766963756 cites W2237525155 @default.
- W2766963756 cites W2269445948 @default.
- W2766963756 cites W2313176581 @default.
- W2766963756 cites W2315494782 @default.
- W2766963756 cites W2316937443 @default.
- W2766963756 cites W2317425102 @default.
- W2766963756 cites W2320761798 @default.
- W2766963756 cites W2321981856 @default.
- W2766963756 cites W2332820440 @default.
- W2766963756 cites W2338378669 @default.
- W2766963756 cites W2345439730 @default.
- W2766963756 cites W2395804252 @default.
- W2766963756 cites W2462763405 @default.
- W2766963756 cites W2481722450 @default.
- W2766963756 cites W2571823636 @default.
- W2766963756 cites W2736131683 @default.
- W2766963756 cites W2950023808 @default.
- W2766963756 cites W4250835055 @default.
- W2766963756 cites W4255389013 @default.
- W2766963756 doi "https://doi.org/10.1021/acs.jpcc.7b08172" @default.
- W2766963756 hasPublicationYear "2017" @default.
- W2766963756 type Work @default.
- W2766963756 sameAs 2766963756 @default.
- W2766963756 citedByCount "19" @default.
- W2766963756 countsByYear W27669637562018 @default.
- W2766963756 countsByYear W27669637562019 @default.
- W2766963756 countsByYear W27669637562020 @default.
- W2766963756 countsByYear W27669637562021 @default.
- W2766963756 countsByYear W27669637562022 @default.
- W2766963756 countsByYear W27669637562023 @default.
- W2766963756 crossrefType "journal-article" @default.
- W2766963756 hasAuthorship W2766963756A5007861185 @default.
- W2766963756 hasAuthorship W2766963756A5013189975 @default.
- W2766963756 hasAuthorship W2766963756A5026568078 @default.
- W2766963756 hasAuthorship W2766963756A5049004160 @default.
- W2766963756 hasConcept C10138342 @default.
- W2766963756 hasConcept C121332964 @default.
- W2766963756 hasConcept C121864883 @default.
- W2766963756 hasConcept C158622935 @default.
- W2766963756 hasConcept C159467904 @default.
- W2766963756 hasConcept C162324750 @default.
- W2766963756 hasConcept C166950319 @default.