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A series of copper(I) complexes bearing benzothiazole-imidazolylidene-type N -heterocyclic carbene (NHC) ligands are reported. All the complexes emit bright yellow-green light (λ em = 543–551 nm) with higher emission quantum yields of 24.9–44.1% and excited state lifetimes on the microsecond scale (t = 13.7–32.7 μs) in PMMA films. [Display omitted] The synthesis and photophysical investigation of a series of copper(I) complexes bearing benzothiazole-imidazolylidene-type N -heterocyclic carbene (NHC) ligands are reported. Their photophysical properties are tuned by adjusting the different substituens at 6-position of the benzothiazole ring. C1 and C2 exhibit the lowest-lying metal-to-ligand charge transfer (MLCT) absorption bands at 325–400 nm, while the MLCT band of C3 is almost unresolved owing to the blue shift of this band. Upon excitation with UV light all the complexes emit bright yellow-green light (λ em = 543–551 nm) with higher emission quantum yields of 24.9–44.1% and excited state lifetimes on the microsecond scale (τ = 13.7–32.7 μs) in PMMA films. Additionally, the electronic properties, absorption and emission profiles of these complexes were further explored using DFT/TDDFT methods. [ABSTRACT FROM AUTHOR]

A series of six N -heterocyclic carbene (NHC) copper(I) complexes bearing benzimidazolylidene-type carbene ligands with different substituents are reported. All complexes emit bright yellow-green light (λ em = 540–573 nm) with higher photoluminescence quantum yields (PLQY) of 21.1–55.6 % and excited state lifetimes on the microsecond scale (τ = 30.6–62.1 μs) in PMMA films. [Display omitted] The synthesis and photophysical investigation of a series of six copper(I) complexes bearing benzimidazolylidene–type N–heterocyclic carbene (NHC) ligands with different groups are reported. Their photophysical properties can be tuned by adjusting the groups at the R 1 /R 2 positions of the pyridine ring. The lowest-lying metal–to–ligand (MLCT) absorption bands at 325–437 nm can be observed for all the complexes. Upon excitation with UV light all the complexes emit bright yellow-green light (λ em = 540–573 nm) with higher emission quantum yields of 21.1–55.6% and excited state lifetimes on the microsecond scale (τ = 30.6–62.1 μs) in PMMA films. The substituents (R 2 = COCH 3 , F, Br, CH 3 , or OCH 3) on R 2 –position of the pyridine ring were shown to have effects on the emission wavelengths of these complexes, while the introduction of R 1 substituents (R 1 = CH 3) shows negligible effects on the emission wavelength but allow the enhancement of photoluminescence quantum yield (Φ) of the complexes. Additionally, the electronic properties, absorption and emission profiles of these complexes were further explored using DFT/TDDFT methods. [ABSTRACT FROM AUTHOR]

The three novel copper (I) complexes bearing Schiff base ligands are reported. The different groups such as methoxyphenyl, adamantyl and diisopropylphenyl were functionalized onto the azomethine moiety of the Schiff base ligands to tune the photophysical behaviors of the resulting Schiff base Cu(I) complexes. All the complexes exhibit the higher molar extinction coefficients on the order of 104 M−1 cm−1. The photophysical properties are investigated theoretically using density functional theory (DFT) and time dependent DFT. [Display omitted] Herein, the three novel copper (I) complexes bearing Schiff base ligands of the types [Cu(Methoxyphenyl-NaphthylPyridyl-Meth-Aniline)(POP)]PF 6 (P1), [Cu(NaphthylPy-Methylene-Adam-Amine)(POP)]PF 6 (P2), and [Cu(Dipp-NaphthylPyridyl-Meth-Aniline)(POP)]PF 6 (P3) (Methoxyphenyl-NaphthylPyridyl-Meth-Aniline = 4-methoxyphenyl-N-((5-(naphthalen-1-yl)pyridin-2-yl)methylene)aniline, NaphylPy-Methylene-Adam-Amine = N-((5-(naphthalen-1-yl)pyridin-2-yl)methylene)adamantan-1-amine, Dipp-NaphylPyridyl-Meth-Aniline = 2,6-diisopropylphenyl-N-((5-(naphthalen-1-yl)pyridin-2-yl)methylene)aniline, POP = bis[2-diphenylphosphino]-phenyl)ether) have been prepared and investigated. The different groups such as methoxyphenyl, adamantyl and diisopropylphenyl were functionalized onto the azomethine unit of the Schiff base ligands to tune the photophysical behaviors of the resulting Schiff base Cu(I) complexes. All the complexes exhibit the lowest energy metal-to-ligand charge transfer (MLCT) characters in the visible region with higher molar extinction coefficients on the order of 104 M−1 cm−1, making them much attractive as photosensitizers in optoelectronic and light-harvesting applications. Blue-green emissions in the region of 479–513 nm with photoluminescence quantum yields (PLQY) of 0.8–1.2 % can be observed in CH 2 Cl 2 solution. Additionally, the photophysical properties are also investigated theoretically using density functional theory (DFT) and time dependent DFT. [ABSTRACT FROM AUTHOR]

[Display omitted] • Cu(I) complexes with polyaromatic substituents are synthesized and characterized. • The photophysical properties of the corresponding complexes is studied. • Extended π system has important influence on the light absorption abilities. • DFT/TDDFT methods were employed to understand the photophysical properties. The three Cu(I) complexes [Cu(POP)(N^N)]PF 6 , N^N = 2-(1 H -imidazol-2-yl)-5-(naphthalen-2-ylethynyl)pyridine (P1), 2-(1 H -imidazol-2-yl)-5-(phenanthren-9-ylethynyl)pyridine (P2), 2-(5-(naphthalen-2-ylethynyl)pyridin-2-yl)-1 H -phenanthro[9,10- d ]imidazole (P3), were prepared and characterized. The photophysical properties of these Cu(I) complexes is tuned by extending π- system of the N^N ligand through the addition of polyaromatic groups such as naphthalene and phenanthrene into the pyridine ring part of the diimine ligands via an acetylide linker or phenanthrene-fused imidazole ring. The resulting complexes exhibit higher absorption ability in the visible region. The emissions are in the range of 582–601 nm with quantum yields of 2.30–7.70% and the excited lifetimes of 77.4–115.8 μs for all complexes at room temperature. The photophysical properties were further explained by DFT and TDDFT methods. [ABSTRACT FROM AUTHOR]

[Display omitted] • MFC with a photocatalytic air-cathode was proposed for TCP degradation. • Stable electricity generation of 350 mV was achieved during 130 days of operation. • 50 mg L−1 TCP was completely degraded within 72 h with rate constant of 0.050 h−1. • Synergistic degradation pathways were proposed based on theoretical calculation. • 55.2% of Geobacter and 7.1% of Thauera was dominated on the cathode biofilm. A microbial fuel cell-photocatalysis system with a novel photocatalytic air-cathode (MFC-PhotoCat) was proposed for synergistic degradation of 2,4,6-trichlorophenol (TCP) with simultaneous electricity generation. Stable electricity generation of 350 mV was achieved during 130 days of operation. Besides, 50 mg L−1 TCP was completely degraded within 72 h, and the rate constant of 0.050 h−1 was 1.8-fold higher than MFC with air-cathode without N-TiO 2 photocatalyst. Degradation pathway was proposed based on the intermediates detected and density functional theory (DFT) calculation, with two open-chain intermediates (2-chloro-4-keto-2-hexenedioic acid and hexanoic acid) detected. Furthermore, hierarchical cluster and PCoA revealed significant shifts of microbial community structures, with enriched exoelectrogen (55.2% of Geobacter) and TCP-degrading microbe (7.1% of Thauera) on the cathode biofilm as well as 61.8% of Pseudomonas in the culture solution. This study provides a promising strategy for synergic degradation of recalcitrant contaminants by intimate-coupling of MFC and photocatalysis. [ABSTRACT FROM AUTHOR]