Theoretical insight on electronic structure and photophysical properties of a series of cyclometalated iridium(III) complexes bearing the substituted phenylpyrazole with different electron-donating or electron-accepting groups

Han, Deming; Ji, Xiaoqiang; Zhao, Lihui; Pang, Chunying

doi:10.1007/s43630-021-00125-8

Photochem Photobiol Sci

2021

DOI: 10.1007/s43630-021-00125-8

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Theoretical insight on electronic structure and photophysical properties of a series of cyclometalated iridium(III) complexes bearing the substituted phenylpyrazole with different electron-donating or electron-accepting groups

Deming Han

Xiaoqiang Ji

Lihui Zhao

et al.

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2024

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Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands

MEZOUAR,

BRAHIM,

BOUMEDIENE

et al. 2024

Preprint

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In this work, the geometrical, optical, and phosphorescence properties of four complexes with general formula [dRpypy―C(OCH3)R′―dRpypy]Pt, with Pt-1 (R = F, R′=methyl), Pt-2 (R = F, R′=hexyl), Pt-3 (R = methoxy, R′=methyl) and Pt-4 (R = methoxy, R′=hexyl) were studied using the B3PW91 and TD-B3PW91 methods. The effect of the double substitution R and R′ on the electronic properties of the four complexes has been investigated. Replacing the two fluorine atoms with the two methoxy groups modifies the shape of the UV-vis spectra and red shift the phosphorescence spectra, while the substituents on the linker R′ do not induces changes in both spectra. Normal modes involved in the vibronic structure were identified and analyzed using adiabatic Hessian approaches according to the Franck-Condon approximation. The computed phosphorescence wavelengths agree with the observed ones and indicate that the fluorinated complexes exhibit a bright light blue color, while the methoxy complexes display a light spring green color.

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Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands

MEZOUAR,

BRAHIM,

BOUMEDIENE

et al. 2024

Preprint

View full text Add to dashboard Cite

show abstract

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Theoretical insight on electronic structure and photophysical properties of a series of cyclometalated iridium(III) complexes bearing the substituted phenylpyrazole with different electron-donating or electron-accepting groups

Cited by 1 publication

References 39 publications

Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands

Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands

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