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• W2016792826 endingPage "6178" @default.
• W2016792826 startingPage "6161" @default.
• W2016792826 abstract "Phosphorescence spectra of tris(2,2'-bipyridine) metal compounds, [M(bpy)3]n+, where M = Zn(II), Ru(II), Os(II), Rh(III), and Ir(III), were calculated using a harmonic oscillator approximation of adiabatic potential surfaces obtained by density functional theory (DFT). Using the Huang-Rhys (S) factors calculated by theoretical Franck-Condon analysis of T1 and S0 geometries, we successfully reproduced the emission spectra observed under various conditions by nonempirical calculations. The simulations of well-structured spectra of the Zn(II), Rh(III), and Ir(III) compounds confirmed that the emission originated from localized ligand-centered excited states with considerably distorted geometries of C2 symmetry. The spectrum simulation revealed that the phosphorescence state of [Ru(bpy)3]2+ was localized 3MLCT both in a solution and a glass matrix. Furthermore, a highly resolved phosphorescence spectrum observed for [Ru(bpy)3]2+ doped in a [Zn(bpy)3](ClO4)2 crystal was reproduced well using the geometry of the localized 3MLCT by assuming mode-specific broadening of low-frequency intramolecular vibrational modes. The deuterium effects of the electronic origins of the doped crystal observed by Riesen et al. were in excellent agreement with those predicted for the localized 3MLCT. However, the calculated satellite structures of the localized 3MLCT involving bpy-h8 in [Ru(bpy-h8)(3-x)(bpy-d8)x]2+ (x = 1,2) exhibited only the bpy-h8 vibrational modes, inconsistent with the simultaneous appearance of both bpy-h8 and bpy-h8 modes in the observed spectra. A simulation on the basis of the geometry of the delocalized 3MLCT was in reasonable agreement with an unresolved spectrum observed for a neat crystal of [Ru(bpy)3](PF6)2, which is inconsistent with the assignments of localized 3MLCT on the basis of the electronic origins. The inconsistency of the assignment on the basis of the adiabatic model is discussed in terms of vibronic coupling between the localized 3MLCT states. The 3MLCT state in [Os(bpy)3]2+ seems to vary with the environment: a fully localized 3MLCT in a solution, partially localized in a glass matrix, and delocalized in PF6 salts." @default.
• W2016792826 created "2016-06-24" @default.
• W2016792826 creator A5007241059 @default.
• W2016792826 creator A5061250891 @default.
• W2016792826 creator A5081419516 @default.
• W2016792826 creator A5091886255 @default.
• W2016792826 date "2006-07-04" @default.
• W2016792826 modified "2023-10-14" @default.
• W2016792826 title "Theoretical Studies of Phosphorescence Spectra of Tris(2,2‘-bipyridine) Transition Metal Compounds" @default.
• W2016792826 cites W1512388082 @default.
• W2016792826 cites W1592591612 @default.
• W2016792826 cites W1708984004 @default.
• W2016792826 cites W1964017432 @default.
• W2016792826 cites W1966004948 @default.
• W2016792826 cites W1967538342 @default.
• W2016792826 cites W1967871715 @default.
• W2016792826 cites W1968447185 @default.
• W2016792826 cites W1970976735 @default.
• W2016792826 cites W1973182600 @default.
• W2016792826 cites W1973620029 @default.
• W2016792826 cites W1974628580 @default.
• W2016792826 cites W1975462349 @default.
• W2016792826 cites W1976387749 @default.
• W2016792826 cites W1976703086 @default.
• W2016792826 cites W1976753991 @default.
• W2016792826 cites W1978075504 @default.
• W2016792826 cites W1979046104 @default.
• W2016792826 cites W1979389961 @default.
• W2016792826 cites W1981968051 @default.
• W2016792826 cites W1985083941 @default.
• W2016792826 cites W1987828617 @default.
• W2016792826 cites W1988717300 @default.
• W2016792826 cites W1994075459 @default.
• W2016792826 cites W1996376045 @default.
• W2016792826 cites W1997292862 @default.
• W2016792826 cites W1999797546 @default.
• W2016792826 cites W1999834338 @default.
• W2016792826 cites W2000614287 @default.
• W2016792826 cites W2002759742 @default.
• W2016792826 cites W2003549253 @default.
• W2016792826 cites W2005117691 @default.
• W2016792826 cites W2007993603 @default.
• W2016792826 cites W2008631597 @default.
• W2016792826 cites W2011842659 @default.
• W2016792826 cites W2015471740 @default.
• W2016792826 cites W2015499693 @default.
• W2016792826 cites W2018232114 @default.
• W2016792826 cites W2018884001 @default.
• W2016792826 cites W2020933326 @default.
• W2016792826 cites W2023271753 @default.
• W2016792826 cites W2026038994 @default.
• W2016792826 cites W2026954242 @default.
• W2016792826 cites W2029208323 @default.
• W2016792826 cites W2030313390 @default.
• W2016792826 cites W2030687437 @default.
• W2016792826 cites W2031589008 @default.
• W2016792826 cites W2034717539 @default.
• W2016792826 cites W2036902452 @default.
• W2016792826 cites W2037231583 @default.
• W2016792826 cites W2038533471 @default.
• W2016792826 cites W2039169147 @default.
• W2016792826 cites W2039326063 @default.
• W2016792826 cites W2040486309 @default.
• W2016792826 cites W2040754267 @default.
• W2016792826 cites W2044146687 @default.
• W2016792826 cites W2048054644 @default.
• W2016792826 cites W2050964602 @default.
• W2016792826 cites W2051293602 @default.
• W2016792826 cites W2052329392 @default.
• W2016792826 cites W2057079193 @default.
• W2016792826 cites W2058363175 @default.
• W2016792826 cites W2058604132 @default.
• W2016792826 cites W2059291917 @default.
• W2016792826 cites W2060039792 @default.
• W2016792826 cites W2061123442 @default.
• W2016792826 cites W2061163265 @default.
• W2016792826 cites W2061547777 @default.
• W2016792826 cites W2061839596 @default.
• W2016792826 cites W2062599943 @default.
• W2016792826 cites W2064194864 @default.
• W2016792826 cites W2064518468 @default.
• W2016792826 cites W2066877229 @default.
• W2016792826 cites W2067855263 @default.
• W2016792826 cites W2068235796 @default.
• W2016792826 cites W2068617439 @default.
• W2016792826 cites W2072029194 @default.
• W2016792826 cites W2072692800 @default.
• W2016792826 cites W2074425494 @default.
• W2016792826 cites W2075486138 @default.
• W2016792826 cites W2075752632 @default.
• W2016792826 cites W2076060557 @default.
• W2016792826 cites W2080083258 @default.
• W2016792826 cites W2080725525 @default.
• W2016792826 cites W2082660336 @default.
• W2016792826 cites W2083547109 @default.
• W2016792826 cites W2087268345 @default.
• W2016792826 cites W2087709045 @default.
• W2016792826 cites W2088607843 @default.

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