Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides.

Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides. Research Abstract Details 

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Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides. Abstract Text:

Fumihiko Aiga,Hiroki Iwanaga,Akio Amano,Fumihiko Aiga,Hiroki Iwanaga,Akio Amano,Fumihiko Aiga,Hiroki Iwanaga,Akio Amano,

Recently, we have developed novel Eu(III) complexes with three beta-diketonates and one asymmetric bis(phosphine) oxide whose light emission intensity is drastically increased. In this paper, one of these complexes is investigated by the density functional theory calculation. Sixteen isomers of this complex have been considered. The ratio of the existence for the most stable isomer (B1_1a) is found to be about 51%, and the sum of the ratio of the existence for the six most stable isomers (B1_1a, B1_3a, B1_8a, B1_2a, B1_1b, and B1_5a) is about 100%, assuming the Boltzmann distribution (T = 300 K). The coordination structures of the six most stable isomers in the ground states are similar, and we can expect asymmetric ligand fields for them, favorable for the efficient light emission. Vertical excitation energies and oscillator strengths for each isomer have been obtained by the time-dependent density functional theory. With the red-shift of the wavelength and the interpolation by Gaussian convolution, both the calculated absorption spectra for the most stable isomer B1_1a and the calculated absorption spectra for the ensemble average of the isomers are found to be similar to the experimental fluorescence excitation spectra. The efficiency of energy transfer from the triplet excited state to the Eu(III) ion is considered by calculating DeltaEET (difference between the adiabatic excitation energy of the complex for the lowest triplet state and the emission energy of the Eu(III) ion for 5D0 to 7F2). The characters for the lowest triplet states for the isomers are investigated by the spin density distributions of the triplet states.

Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides. Publishing Authors By Initials

F Aiga,H Iwanaga,A Amano,F Aiga,H Iwanaga,A Amano,F Aiga,H Iwanaga,A Amano,

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Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The journal of physical chemistry. A

VOLUME: 111

Page Numbers: 12141-5

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ISSN: 1089-5639

DAY: 10

MONTH: 11

YEAR: 2007

Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides.

AFFILIATION: Corporate Research & Development Center, Toshiba Corporation, 1 Komukai-Toshiba-cho, Saiwai-ku, Kawasaki 212-8582, Japan.

Country: United States

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MEDLINETA: J Phys Chem A

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