Exploring the activation potential of heme for 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol DOI Creative Commons
Wenbo Lan, Yanbin Meng, Xiang‐he Kong

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 5, 2024

The presence of chlorophenols in water poses a significant threat to human health and the environment. In response this issue, study was undertaken evaluate catalytic capabilities chlorinated Heme towards common present water, such as 2,4-dichlorophenol, 2,4,6-trichlorophenol, pentachlorophenol. employed B3LYP method, sophisticated computational technique within density functional theory, investigate molecular interactions transformations involved. It scrutinized structural parameters, Wiberg Bond Indices, which offer insights into strength nature chemical bonds, along with spectroscopic data including infrared vibrational spectra, ultraviolet-visible absorption fluorescence spectra. Furthermore, research analyzed binding energies orbital energy levels before after formation complexes between targeted chlorophenols. findings indicate that displays notable activation characteristic these This suggests could act an effective catalyst degradation presenting novel approach purification. theoretical derived from are invaluable, potentially guiding development more efficient systems for treating chlorophenol-contaminated thereby reducing environmental risks associated hazardous compounds.

Language: Английский

One-Pot Domino Catalysis to Construct Alkyl/Aryl Pyrroles Initiated by Pd-TMM Annulation of Unactivated Imines DOI
Shuyuan Liang, Ying Chen, Xiaofeng Liang

et al.

Organic Letters, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 9, 2025

Herein, a one-pot domino catalyzed three-component process is described, which initiated by palladium/zinc cooperatively cycloaddition between trimethylenemethane (TMM) and unactivated alkyl/aryl imines, followed isomerization Zn(OTf)2-catalyzed DDQ oxidation, furnishing valuable substituted pyrroles. We disclose that the cooperative catalysis affords dual-Zn(OTf)2-stabilized azapalladacycle, wherein Pd–N bond polarized Zn(OTf)2, facilitating unique outer-sphere allylic amination. Moreover, subsequent dehydrogenation can be feasibly promoted zinc catalysis.

Language: Английский

Citations

0
Analysis of heavy metal ions (Pb, Hg, Cr, Cd, As) capture & detection based on quinoline probe binding data DOI Creative Commons
Wenbo Lan, Yanbin Meng, Xiaofeng Wang

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: March 22, 2025

This research employs the density functional theory method to study coordination and capture of "five toxic" heavy metal ions (Pb, Hg, Cr, Cd, arsenic) by quinoline—derivative molecular probes. The has determined microscopic configurations, structural parameters, natural charge distributions coordinating atoms in optimal structures complexes formed probes each ion. Additionally, bond orders all have been calculated analyzed. Furthermore, calculating infrared vibration frequencies structures, stability verified. Moreover, binding energies, frontier orbital energy levels, gap values ion through further obtained, changes ultraviolet—visible absorption spectra fluorescence also investigated probe's ability detect ions.

Language: Английский

Citations

0
Exploring the activation potential of heme for 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol DOI Creative Commons
Wenbo Lan, Yanbin Meng, Xiang‐he Kong

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 5, 2024

The presence of chlorophenols in water poses a significant threat to human health and the environment. In response this issue, study was undertaken evaluate catalytic capabilities chlorinated Heme towards common present water, such as 2,4-dichlorophenol, 2,4,6-trichlorophenol, pentachlorophenol. employed B3LYP method, sophisticated computational technique within density functional theory, investigate molecular interactions transformations involved. It scrutinized structural parameters, Wiberg Bond Indices, which offer insights into strength nature chemical bonds, along with spectroscopic data including infrared vibrational spectra, ultraviolet-visible absorption fluorescence spectra. Furthermore, research analyzed binding energies orbital energy levels before after formation complexes between targeted chlorophenols. findings indicate that displays notable activation characteristic these This suggests could act an effective catalyst degradation presenting novel approach purification. theoretical derived from are invaluable, potentially guiding development more efficient systems for treating chlorophenol-contaminated thereby reducing environmental risks associated hazardous compounds.

Language: Английский

Citations

1