Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004106317> ?p ?o ?g. }
- W2004106317 endingPage "284" @default.
- W2004106317 startingPage "278" @default.
- W2004106317 abstract "We observed the thermochromism of the deeply colored zirconocene complex of 1,4-diphenyl-1,3-butadiene (DPBD) in the solid state. Variable-temperature 13C-CP/MAS NMR spectroscopy revealed that a remarkable change of the electronic structure of the DPBD molecule by constructing the complex propagates all over the carbon sites and that the distortion of the electronic structure of the complex becomes continuously large as temperature is decreased. This phenomenon is closely related to the thermochromism. The mechanism of the temperature variation of the electronic structure of the complex was attributed to the dynamics of phenyl ring and cyclopentadienyl ring of the complex. Fast rotation of the cyclopentadienyl ring around its fivefold axis with the extremely small activation energy of 28 meV (=2.6 kJ/mol) and 180° flip rotation of the phenyl ring about the C−C bond with the activation energy of 84 meV (=7.7 kJ/mol) were recognized by the measurement of the spin−lattice relaxation rate of proton NMR. Semiempirical ZINDO molecular orbital calculation revealed that the deep color of the complex originates in the HOMO−LUMO and HOMO−LUMO+1 transitions. These molecular orbitals are sensitive to the orientation of the π-orbital of cyclopentadienyl rings, suggesting that the dynamic perturbation is operative for the transition energies." @default.
- W2004106317 created "2016-06-24" @default.
- W2004106317 creator A5004708278 @default.
- W2004106317 creator A5009616283 @default.
- W2004106317 creator A5026241741 @default.
- W2004106317 creator A5028017166 @default.
- W2004106317 creator A5029903238 @default.
- W2004106317 creator A5060488192 @default.
- W2004106317 date "1997-01-01" @default.
- W2004106317 modified "2023-09-27" @default.
- W2004106317 title "Thermochromism and Dynamics of Organometallic Conjugated Systems: Zirconocene Complex of 1,4-Diphenyl-1,3-butadiene" @default.
- W2004106317 cites W1509015281 @default.
- W2004106317 cites W1974250312 @default.
- W2004106317 cites W1976085322 @default.
- W2004106317 cites W1977160384 @default.
- W2004106317 cites W1993932862 @default.
- W2004106317 cites W1994304764 @default.
- W2004106317 cites W1995521568 @default.
- W2004106317 cites W1996786961 @default.
- W2004106317 cites W1998230225 @default.
- W2004106317 cites W1998394295 @default.
- W2004106317 cites W1999609309 @default.
- W2004106317 cites W2005011184 @default.
- W2004106317 cites W2005695502 @default.
- W2004106317 cites W2006425872 @default.
- W2004106317 cites W2010848049 @default.
- W2004106317 cites W2012275108 @default.
- W2004106317 cites W2012745263 @default.
- W2004106317 cites W2018818597 @default.
- W2004106317 cites W2027297465 @default.
- W2004106317 cites W2029224795 @default.
- W2004106317 cites W2035308194 @default.
- W2004106317 cites W2035358078 @default.
- W2004106317 cites W2036398026 @default.
- W2004106317 cites W2038171880 @default.
- W2004106317 cites W2039352711 @default.
- W2004106317 cites W2042433455 @default.
- W2004106317 cites W2043826487 @default.
- W2004106317 cites W2047051489 @default.
- W2004106317 cites W2062102564 @default.
- W2004106317 cites W2070385013 @default.
- W2004106317 cites W2070751497 @default.
- W2004106317 cites W2084135044 @default.
- W2004106317 cites W2084689388 @default.
- W2004106317 cites W2315540804 @default.
- W2004106317 cites W2346286131 @default.
- W2004106317 cites W2952178250 @default.
- W2004106317 cites W984216784 @default.
- W2004106317 doi "https://doi.org/10.1021/jp961978e" @default.
- W2004106317 hasPublicationYear "1997" @default.
- W2004106317 type Work @default.
- W2004106317 sameAs 2004106317 @default.
- W2004106317 citedByCount "2" @default.
- W2004106317 crossrefType "journal-article" @default.
- W2004106317 hasAuthorship W2004106317A5004708278 @default.
- W2004106317 hasAuthorship W2004106317A5009616283 @default.
- W2004106317 hasAuthorship W2004106317A5026241741 @default.
- W2004106317 hasAuthorship W2004106317A5028017166 @default.
- W2004106317 hasAuthorship W2004106317A5029903238 @default.
- W2004106317 hasAuthorship W2004106317A5060488192 @default.
- W2004106317 hasConcept C14158195 @default.
- W2004106317 hasConcept C147597530 @default.
- W2004106317 hasConcept C147789679 @default.
- W2004106317 hasConcept C161790260 @default.
- W2004106317 hasConcept C178790620 @default.
- W2004106317 hasConcept C181458950 @default.
- W2004106317 hasConcept C185592680 @default.
- W2004106317 hasConcept C194365794 @default.
- W2004106317 hasConcept C2780378348 @default.
- W2004106317 hasConcept C32909587 @default.
- W2004106317 hasConcept C75473681 @default.
- W2004106317 hasConcept C8010536 @default.
- W2004106317 hasConcept C86025842 @default.
- W2004106317 hasConcept C95121573 @default.
- W2004106317 hasConceptScore W2004106317C14158195 @default.
- W2004106317 hasConceptScore W2004106317C147597530 @default.
- W2004106317 hasConceptScore W2004106317C147789679 @default.
- W2004106317 hasConceptScore W2004106317C161790260 @default.
- W2004106317 hasConceptScore W2004106317C178790620 @default.
- W2004106317 hasConceptScore W2004106317C181458950 @default.
- W2004106317 hasConceptScore W2004106317C185592680 @default.
- W2004106317 hasConceptScore W2004106317C194365794 @default.
- W2004106317 hasConceptScore W2004106317C2780378348 @default.
- W2004106317 hasConceptScore W2004106317C32909587 @default.
- W2004106317 hasConceptScore W2004106317C75473681 @default.
- W2004106317 hasConceptScore W2004106317C8010536 @default.
- W2004106317 hasConceptScore W2004106317C86025842 @default.
- W2004106317 hasConceptScore W2004106317C95121573 @default.
- W2004106317 hasIssue "2" @default.
- W2004106317 hasLocation W20041063171 @default.
- W2004106317 hasOpenAccess W2004106317 @default.
- W2004106317 hasPrimaryLocation W20041063171 @default.
- W2004106317 hasRelatedWork W15120608 @default.
- W2004106317 hasRelatedWork W1963779283 @default.
- W2004106317 hasRelatedWork W1993648669 @default.
- W2004106317 hasRelatedWork W2048922236 @default.
- W2004106317 hasRelatedWork W2063401985 @default.
- W2004106317 hasRelatedWork W2071073987 @default.