Matches in SemOpenAlex for { <https://semopenalex.org/work/W1567367469> ?p ?o ?g. }
Showing items 1 to 91 of
91
with 100 items per page.
- W1567367469 endingPage "35" @default.
- W1567367469 startingPage "29" @default.
- W1567367469 abstract "The 1Ag, 3Bu and 5Ag (σ2p2), 3A′′ (σ3p1), and 1Ag (σ4) electronic states of p-phenylenebis(methylene) are studied by means of ten-electron ten-orbital CASSCF calculations. The σ2p2(1Ag) state is found to be the electronic ground state and it can be described as a 1(σ,σ) diradical. The associated 3(σ,σ) triplet (3Bu) and the quintet 55Ag states are located 1.9 kcal mol−1 and 25.2 kcal mol−1, respectively, above the ground state. Both the 1Ag and the 3Bu electronic states exhibit a marked quinonoidal distortion. The electronic states that do not involve a local 3σp configuration on each carbene unit (σ3p1 (3A′′) and σ4 (1Ag)) are found to be higher in energy (37.0 kcal mol−1 and 59.3 kcal mol−1, respectively). The former (3A′′) can be described as resulting from the coupling of a σ2 and a 3σp carbene. Finally, the CASSCF wave functions of the three nearly diradical states (1Ag, 3Bu and 3A′′) are analyzed in the light of Salem's classification, i.e. homosymmetric and heterosymmetric diradicals." @default.
- W1567367469 created "2016-06-24" @default.
- W1567367469 creator A5080876633 @default.
- W1567367469 date "1998-02-01" @default.
- W1567367469 modified "2023-10-05" @default.
- W1567367469 title "p-Phenylenebis(methylene): a CASSCF study of σ2 p2, σ3p1 and σ4 electronic states" @default.
- W1567367469 cites W1892780751 @default.
- W1567367469 cites W1972172801 @default.
- W1567367469 cites W1975646186 @default.
- W1567367469 cites W1977508102 @default.
- W1567367469 cites W2006995687 @default.
- W1567367469 cites W2019953587 @default.
- W1567367469 cites W2022950330 @default.
- W1567367469 cites W2023563432 @default.
- W1567367469 cites W2029464261 @default.
- W1567367469 cites W2033706909 @default.
- W1567367469 cites W2041646712 @default.
- W1567367469 cites W2046412723 @default.
- W1567367469 cites W2055589853 @default.
- W1567367469 cites W2066768468 @default.
- W1567367469 cites W2075424809 @default.
- W1567367469 cites W2079109343 @default.
- W1567367469 cites W2081026880 @default.
- W1567367469 cites W2084263635 @default.
- W1567367469 cites W2105050546 @default.
- W1567367469 cites W2312924754 @default.
- W1567367469 cites W2317419259 @default.
- W1567367469 cites W2761348268 @default.
- W1567367469 cites W2949487679 @default.
- W1567367469 cites W2950351456 @default.
- W1567367469 cites W2951268376 @default.
- W1567367469 cites W2951504375 @default.
- W1567367469 cites W2951508824 @default.
- W1567367469 cites W2952259810 @default.
- W1567367469 cites W2953321747 @default.
- W1567367469 doi "https://doi.org/10.1016/s0166-1280(97)00222-4" @default.
- W1567367469 hasPublicationYear "1998" @default.
- W1567367469 type Work @default.
- W1567367469 sameAs 1567367469 @default.
- W1567367469 citedByCount "4" @default.
- W1567367469 crossrefType "journal-article" @default.
- W1567367469 hasAuthorship W1567367469A5080876633 @default.
- W1567367469 hasConcept C117633835 @default.
- W1567367469 hasConcept C121332964 @default.
- W1567367469 hasConcept C147597530 @default.
- W1567367469 hasConcept C155647269 @default.
- W1567367469 hasConcept C161790260 @default.
- W1567367469 hasConcept C178790620 @default.
- W1567367469 hasConcept C181500209 @default.
- W1567367469 hasConcept C184779094 @default.
- W1567367469 hasConcept C185592680 @default.
- W1567367469 hasConcept C2777164566 @default.
- W1567367469 hasConcept C2777454769 @default.
- W1567367469 hasConcept C33062035 @default.
- W1567367469 hasConcept C69523127 @default.
- W1567367469 hasConcept C75473681 @default.
- W1567367469 hasConceptScore W1567367469C117633835 @default.
- W1567367469 hasConceptScore W1567367469C121332964 @default.
- W1567367469 hasConceptScore W1567367469C147597530 @default.
- W1567367469 hasConceptScore W1567367469C155647269 @default.
- W1567367469 hasConceptScore W1567367469C161790260 @default.
- W1567367469 hasConceptScore W1567367469C178790620 @default.
- W1567367469 hasConceptScore W1567367469C181500209 @default.
- W1567367469 hasConceptScore W1567367469C184779094 @default.
- W1567367469 hasConceptScore W1567367469C185592680 @default.
- W1567367469 hasConceptScore W1567367469C2777164566 @default.
- W1567367469 hasConceptScore W1567367469C2777454769 @default.
- W1567367469 hasConceptScore W1567367469C33062035 @default.
- W1567367469 hasConceptScore W1567367469C69523127 @default.
- W1567367469 hasConceptScore W1567367469C75473681 @default.
- W1567367469 hasIssue "1-2" @default.
- W1567367469 hasLocation W15673674691 @default.
- W1567367469 hasOpenAccess W1567367469 @default.
- W1567367469 hasPrimaryLocation W15673674691 @default.
- W1567367469 hasRelatedWork W2022984424 @default.
- W1567367469 hasRelatedWork W2039991209 @default.
- W1567367469 hasRelatedWork W2054794656 @default.
- W1567367469 hasRelatedWork W2395317953 @default.
- W1567367469 hasRelatedWork W2395432146 @default.
- W1567367469 hasRelatedWork W2950038481 @default.
- W1567367469 hasRelatedWork W2950893765 @default.
- W1567367469 hasRelatedWork W2951928601 @default.
- W1567367469 hasRelatedWork W2953374257 @default.
- W1567367469 hasRelatedWork W3132607624 @default.
- W1567367469 hasVolume "424" @default.
- W1567367469 isParatext "false" @default.
- W1567367469 isRetracted "false" @default.
- W1567367469 magId "1567367469" @default.
- W1567367469 workType "article" @default.