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- W2461012020 abstract "Quantum chemical method was used to investigate the geometrical structures, electronic properties, absorption and phosphorescent mechanism of four Pt(II) complexes 6-phenyl-4-(p-R-phenyl)-2 ',2-bipyridyl (C boolean AND N boolean AND N)Pt(II)Cl, (R = Me, (1a); COOMe (1b),P(O)(OEt)(2) (1c), and 6-phenyl-4-(p-Me-phenyl)-2 ',2-bipyridyl (C boolean AND N boolean AND N)Pt(II)C CPh (2a). The geometrical structures and electronic properties of 1a-1c are insensitive to the variation of substituents, because of their longer distance to Pt(II) center. However, changes are significant for 2a with respect to 1a due to the direct connection of C CPh group with phosphorescent Pt(II) center. The oscillator strengths of the lowest energy absorptions for 1a-1c are small, and this intensity for 2a gets a remarkable enhancement due to the increase of electronic delocalization on the acetylide and Pt(II). More importantly, different phosphorescent quantum yields of these complexes are compared, especially between 1a and 2a. It is believed that the higher e(g)*-like Pt d-orbital, the larger (3)MC-(3)MLCT energy gap as well as the deeper potential energy surface (PES) of 2a than 1a are the main reasons accounting for its higher efficiency of 2a. In addition, the potential as light-emitting layer materials of these complexes are investigated. (c) 2010 Elsevier B. V. All rights reserved." @default.
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- W2461012020 date "2011-01-01" @default.
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- W2461012020 title "Theoretical investigation on electronic structure and luminescent properties of 6-phenyl-4-(p-R-phenyl)-2,2 '-bipyridyl (R = Me, COOMe, P(O)(OEt)(2)) (C boolean AND N boolean AND N) platinum(II) R '(R ' = Cl or C CPh) complexes" @default.
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