Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000200056> ?p ?o ?g. }
- W2000200056 endingPage "50" @default.
- W2000200056 startingPage "44" @default.
- W2000200056 abstract "State-average complete active space self-consistent field (SA-CASSCF) calculations are performed on the energetically lowest two electronic states of a novel alkyl-substituted 4-quinopyran twisted π-system electro-optic chromophore. In the gas phase, the ground-state electronic configuration is diradicaloid (D), and the first excited state is zwitterionic (Z). When an external dipolar field is applied to simulate polar solvation, the relative energies of D and Z are dramatically perturbed. At sufficient field strengths, the relative ordering of the states is inverted so that Z becomes the ground state. As the energy difference between the D and Z states falls, the magnitudes of the longitudinal static polarizability (α) and hyperpolarizability (β) increase appreciablyin certain cases, by 2 orders of magnitude. These computational results are interpreted and supported by qualitative state correlation diagrams constructed from qualitative molecular orbital theory and are in agreement with recent experimental results on twisted π-system electro-optic chromophores (Kang, H. et al. J. Am. Chem. Soc. 2007, 129, 3267). The computational results also suggest that changing the environmental polarity is a promising strategy for tuning α and β in such types of chromophores, which experimentally exhibit large nonlinear optical response." @default.
- W2000200056 created "2016-06-24" @default.
- W2000200056 creator A5000731301 @default.
- W2000200056 creator A5026490818 @default.
- W2000200056 creator A5066417238 @default.
- W2000200056 date "2007-12-08" @default.
- W2000200056 modified "2023-09-27" @default.
- W2000200056 title "Nonlinear Response Properties of Ultralarge Hyperpolarizability Twisted π-System Donor−Acceptor Chromophores. Dramatic Environmental Effects on Response" @default.
- W2000200056 cites W170016355 @default.
- W2000200056 cites W1967146161 @default.
- W2000200056 cites W1970994531 @default.
- W2000200056 cites W1975879685 @default.
- W2000200056 cites W1978358818 @default.
- W2000200056 cites W1979781749 @default.
- W2000200056 cites W1980812126 @default.
- W2000200056 cites W1983922732 @default.
- W2000200056 cites W1988722194 @default.
- W2000200056 cites W1991673430 @default.
- W2000200056 cites W1994136125 @default.
- W2000200056 cites W2003336165 @default.
- W2000200056 cites W2003416181 @default.
- W2000200056 cites W2009379908 @default.
- W2000200056 cites W2014738150 @default.
- W2000200056 cites W2022950330 @default.
- W2000200056 cites W2023271753 @default.
- W2000200056 cites W2024305679 @default.
- W2000200056 cites W2024355976 @default.
- W2000200056 cites W2026233982 @default.
- W2000200056 cites W2038083805 @default.
- W2000200056 cites W2038434291 @default.
- W2000200056 cites W2042915648 @default.
- W2000200056 cites W2046412723 @default.
- W2000200056 cites W2055327257 @default.
- W2000200056 cites W2060031782 @default.
- W2000200056 cites W2061784864 @default.
- W2000200056 cites W2066068431 @default.
- W2000200056 cites W2071397781 @default.
- W2000200056 cites W2073391705 @default.
- W2000200056 cites W2075383255 @default.
- W2000200056 cites W2075574642 @default.
- W2000200056 cites W2078864082 @default.
- W2000200056 cites W2079604487 @default.
- W2000200056 cites W2079885578 @default.
- W2000200056 cites W2094642658 @default.
- W2000200056 cites W2100456799 @default.
- W2000200056 cites W2123422297 @default.
- W2000200056 cites W2143981217 @default.
- W2000200056 cites W2144150913 @default.
- W2000200056 cites W2164567860 @default.
- W2000200056 cites W4205739212 @default.
- W2000200056 doi "https://doi.org/10.1021/jp072481f" @default.
- W2000200056 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18067278" @default.
- W2000200056 hasPublicationYear "2007" @default.
- W2000200056 type Work @default.
- W2000200056 sameAs 2000200056 @default.
- W2000200056 citedByCount "54" @default.
- W2000200056 countsByYear W20002000562012 @default.
- W2000200056 countsByYear W20002000562013 @default.
- W2000200056 countsByYear W20002000562014 @default.
- W2000200056 countsByYear W20002000562015 @default.
- W2000200056 countsByYear W20002000562016 @default.
- W2000200056 countsByYear W20002000562017 @default.
- W2000200056 countsByYear W20002000562018 @default.
- W2000200056 countsByYear W20002000562019 @default.
- W2000200056 countsByYear W20002000562020 @default.
- W2000200056 countsByYear W20002000562022 @default.
- W2000200056 countsByYear W20002000562023 @default.
- W2000200056 crossrefType "journal-article" @default.
- W2000200056 hasAuthorship W2000200056A5000731301 @default.
- W2000200056 hasAuthorship W2000200056A5026490818 @default.
- W2000200056 hasAuthorship W2000200056A5066417238 @default.
- W2000200056 hasConcept C121332964 @default.
- W2000200056 hasConcept C139287275 @default.
- W2000200056 hasConcept C147597530 @default.
- W2000200056 hasConcept C159467904 @default.
- W2000200056 hasConcept C173523689 @default.
- W2000200056 hasConcept C178790620 @default.
- W2000200056 hasConcept C181500209 @default.
- W2000200056 hasConcept C184779094 @default.
- W2000200056 hasConcept C185592680 @default.
- W2000200056 hasConcept C192468462 @default.
- W2000200056 hasConcept C26873012 @default.
- W2000200056 hasConcept C2779892579 @default.
- W2000200056 hasConcept C2780694488 @default.
- W2000200056 hasConcept C32909587 @default.
- W2000200056 hasConcept C41999313 @default.
- W2000200056 hasConcept C69523127 @default.
- W2000200056 hasConcept C75473681 @default.
- W2000200056 hasConceptScore W2000200056C121332964 @default.
- W2000200056 hasConceptScore W2000200056C139287275 @default.
- W2000200056 hasConceptScore W2000200056C147597530 @default.
- W2000200056 hasConceptScore W2000200056C159467904 @default.
- W2000200056 hasConceptScore W2000200056C173523689 @default.
- W2000200056 hasConceptScore W2000200056C178790620 @default.
- W2000200056 hasConceptScore W2000200056C181500209 @default.
- W2000200056 hasConceptScore W2000200056C184779094 @default.
- W2000200056 hasConceptScore W2000200056C185592680 @default.
- W2000200056 hasConceptScore W2000200056C192468462 @default.