Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States

Chi Wei Yin; Li Ting Zhuo; Jie Ying Chen; Yu Hui Lin; Yu Ting Lin; Hsing Yin Chen; Ming Kang Tsai; Yuan Jang Chen

doi:10.1021/acs.inorgchem.4c03390

Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States

Chi Wei Yin, Li Ting Zhuo, Jie Ying Chen, Yu Hui Lin, Yu Ting Lin, Hsing Yin Chen^*, Ming Kang Tsai^*, Yuan Jang Chen^*

^*Corresponding author for this work

Department of Chemistry

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Abstract

We investigated the photoinduced relaxation of Kasha-type emitting ruthenium-(bidentate cyclometalated aromatic ligand), Ru-CM, chromophores of [Ru(pzpy)₂(CM)]⁺ ions (CM = 1-phenylisoquinoline, 2,3-diphenylpyrazine, and 1,4-diazatriphenylene and pzpy = 2-pyrazol-1-yl-pyridine). This is the first report of the phosphorescence behavior of pure Ru-(bidentate CM) chromophores. The 77 K photoinduced relaxation characteristics of phosphorescence chromophores showed emission quantum yields higher than those of reference Ru-bpy (bpy = 2,2′-bipyridine) chromophores in the emission region of 670-900 nm. This phenomenon of the Ru-CM chromophores could be attributed to their unusually low magnitudes for 77 K nonradiative rate constants (k_NRD), although their radiative rate-constants (k_RAD) are not remarkable. In order to examine the 77 K photoinduced behavioral relaxation difference between Ru-CM and Ru-bpy chromophores, we used computational simulation, applying the fundamental formalism of k_RAD and temperature-independent k_NRD equations, which included calculated spin-orbit coupling values.

Original language	English
Pages (from-to)	21981-21993
Number of pages	13
Journal	Inorganic Chemistry
Volume	63
Issue number	46
DOIs	https://doi.org/10.1021/acs.inorgchem.4c03390
Publication status	Published - 2024 Nov 18

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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Yin, C. W., Zhuo, L. T., Chen, J. Y., Lin, Y. H., Lin, Y. T., Chen, H. Y., Tsai, M. K., & Chen, Y. J. (2024). Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States. Inorganic Chemistry, 63(46), 21981-21993. https://doi.org/10.1021/acs.inorgchem.4c03390

Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States. / Yin, Chi Wei; Zhuo, Li Ting; Chen, Jie Ying et al.
In: Inorganic Chemistry, Vol. 63, No. 46, 18.11.2024, p. 21981-21993.

Research output: Contribution to journal › Article › peer-review

Yin, CW, Zhuo, LT, Chen, JY, Lin, YH, Lin, YT, Chen, HY, Tsai, MK & Chen, YJ 2024, 'Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States', Inorganic Chemistry, vol. 63, no. 46, pp. 21981-21993. https://doi.org/10.1021/acs.inorgchem.4c03390

Yin CW, Zhuo LT, Chen JY, Lin YH, Lin YT, Chen HY et al. Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States. Inorganic Chemistry. 2024 Nov 18;63(46):21981-21993. doi: 10.1021/acs.inorgchem.4c03390

Yin, Chi Wei ; Zhuo, Li Ting ; Chen, Jie Ying et al. / Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores : Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States. In: Inorganic Chemistry. 2024 ; Vol. 63, No. 46. pp. 21981-21993.

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title = "Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores: Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States",

abstract = "We investigated the photoinduced relaxation of Kasha-type emitting ruthenium-(bidentate cyclometalated aromatic ligand), Ru-CM, chromophores of [Ru(pzpy)2(CM)]+ ions (CM = 1-phenylisoquinoline, 2,3-diphenylpyrazine, and 1,4-diazatriphenylene and pzpy = 2-pyrazol-1-yl-pyridine). This is the first report of the phosphorescence behavior of pure Ru-(bidentate CM) chromophores. The 77 K photoinduced relaxation characteristics of phosphorescence chromophores showed emission quantum yields higher than those of reference Ru-bpy (bpy = 2,2′-bipyridine) chromophores in the emission region of 670-900 nm. This phenomenon of the Ru-CM chromophores could be attributed to their unusually low magnitudes for 77 K nonradiative rate constants (kNRD), although their radiative rate-constants (kRAD) are not remarkable. In order to examine the 77 K photoinduced behavioral relaxation difference between Ru-CM and Ru-bpy chromophores, we used computational simulation, applying the fundamental formalism of kRAD and temperature-independent kNRD equations, which included calculated spin-orbit coupling values.",

author = "Yin, {Chi Wei} and Zhuo, {Li Ting} and Chen, {Jie Ying} and Lin, {Yu Hui} and Lin, {Yu Ting} and Chen, {Hsing Yin} and Tsai, {Ming Kang} and Chen, {Yuan Jang}",

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doi = "10.1021/acs.inorgchem.4c03390",

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T1 - Intrinsic 77 K Phosphorescence Characteristics and Computational Modeling of Ru(II)-(Bidentate Cyclometalated-Aromatic Ligand) Chromophores

T2 - Their Relatively Low Nonradiative Rate Constants Originating from Low Spin−Orbit Coupling Driven Vibronic Coupling Amplitudes between Emitting and Ground States

AU - Yin, Chi Wei

AU - Zhuo, Li Ting

AU - Chen, Jie Ying

AU - Lin, Yu Hui

AU - Lin, Yu Ting

AU - Chen, Hsing Yin

AU - Tsai, Ming Kang

AU - Chen, Yuan Jang

PY - 2024/11/18

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N2 - We investigated the photoinduced relaxation of Kasha-type emitting ruthenium-(bidentate cyclometalated aromatic ligand), Ru-CM, chromophores of [Ru(pzpy)2(CM)]+ ions (CM = 1-phenylisoquinoline, 2,3-diphenylpyrazine, and 1,4-diazatriphenylene and pzpy = 2-pyrazol-1-yl-pyridine). This is the first report of the phosphorescence behavior of pure Ru-(bidentate CM) chromophores. The 77 K photoinduced relaxation characteristics of phosphorescence chromophores showed emission quantum yields higher than those of reference Ru-bpy (bpy = 2,2′-bipyridine) chromophores in the emission region of 670-900 nm. This phenomenon of the Ru-CM chromophores could be attributed to their unusually low magnitudes for 77 K nonradiative rate constants (kNRD), although their radiative rate-constants (kRAD) are not remarkable. In order to examine the 77 K photoinduced behavioral relaxation difference between Ru-CM and Ru-bpy chromophores, we used computational simulation, applying the fundamental formalism of kRAD and temperature-independent kNRD equations, which included calculated spin-orbit coupling values.

AB - We investigated the photoinduced relaxation of Kasha-type emitting ruthenium-(bidentate cyclometalated aromatic ligand), Ru-CM, chromophores of [Ru(pzpy)2(CM)]+ ions (CM = 1-phenylisoquinoline, 2,3-diphenylpyrazine, and 1,4-diazatriphenylene and pzpy = 2-pyrazol-1-yl-pyridine). This is the first report of the phosphorescence behavior of pure Ru-(bidentate CM) chromophores. The 77 K photoinduced relaxation characteristics of phosphorescence chromophores showed emission quantum yields higher than those of reference Ru-bpy (bpy = 2,2′-bipyridine) chromophores in the emission region of 670-900 nm. This phenomenon of the Ru-CM chromophores could be attributed to their unusually low magnitudes for 77 K nonradiative rate constants (kNRD), although their radiative rate-constants (kRAD) are not remarkable. In order to examine the 77 K photoinduced behavioral relaxation difference between Ru-CM and Ru-bpy chromophores, we used computational simulation, applying the fundamental formalism of kRAD and temperature-independent kNRD equations, which included calculated spin-orbit coupling values.

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