Fluorescence spectroscopy, laser flash photolysis (LFP), and density functional theory (DFT) calculations have been performed to understand the photobehavior of 2-aminobenzimidazole (1). The emission lifetime and quantum yield are solvent-dependent. Direct LFP of 1 at 266 nm in MeCN solution results in the generation of a transient identified as radical 1(-H)(*) by comparison with the species generated upon tert-butyl peroxide (ROOR) irradiation in the presence of 1. In addition, a transient assigned as the triplet state is detected in MeOH solution. Theoretical DFT studies on the hydrogen abstraction process support formation of a 1...OR complex, which undergoes nitrogen to oxygen hydrogen transfer, producing the above-mentioned 1(-H)(*) radicals.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp910970p | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution.
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFMechanistic insight into the decomposition of sulfone compounds in supercritical water.
J Environ Manage
January 2025
State Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi'an Jiaotong University, NO.28 Xianning West Road, Xi'an, 710049, Shaanxi Province, China.
Supercritical water gasification (SCWG) is famous for the clean utilization of organic wastes without SO emission. Investigating the decomposition mechanism of sulfone compounds, the dominant organic sulfur compounds of organic wastes, in supercritical water (SCW) is conducive to the development of SCWG technology. Herein, the comparative decomposition mechanism of phenyl vinyl sulfone (PVS), diphenyl sulfone (DS), and benzo[b]thiophene 1,1-dioxide (BD) are explored via experiments and density functional theoretical (DFT) calculations.
View Article and Find Full Text PDFCathodic tandem alkylation/dearomatization of heterocycles enabled by Al-facilitated carbonyl deoxygenation.
Nat Commun
January 2025
School of Environmental and Chemical Engineering, Wuyi University, Jiangmen, PR China.
Developing efficient strategies for the deoxygenative functionalization of carbonyl compounds is crucial for enhancing the effective utilization of biomass and the upgrading of chemical feedstocks. In this study, we present an elegant cathodic reduction strategy that enables a tandem alkylation/dearomatization reaction between quinoline derivatives and aryl aldehydes/ketones in a one-pot process. Our approach can be executed via two distinct paths: the aluminum (Al)-facilitated spin-center shift (SCS) path and the Al-facilitated direct deoxygenation path.
View Article and Find Full Text PDFFeS@BC prepared from natural pyrite and biomass as peroxydisulfate activator for sulfadiazine degradation.
Environ Res
January 2025
School of Environment and Energy Engineering, Anhui Jianzhu University, Hefei, 230601, China.
The efficient degradation of SAs is a significant challenge for the treatment of wastewater. To address this, the FeS@BC was prepared by calcining a mixture of pyrite and biomass, and used to activate peroxydisulfate (PDS) to degrade sulfadiazine (SDZ). The effect of carbon sources (wheat straw, rice husk, and corn cob) on catalytic activity of FeS@BC were investigated by Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), total Fe dissolution and free radical quantification.
View Article and Find Full Text PDFLead/cadmium impacts on zeolite-tobermorite: Nutrient release and sediment stability.
Environ Pollut
January 2025
Department of Mineral Processing Engineering, Taiyuan University of Technology, Taiyuan, 030024, China.
To realize the comprehensive utilization of large amounts of high-ash coal slime and comprehensively understand the excellent performance of nutrient release and lead and cadmium adsorption of high-ash coal slime silicon composite materials, green and safe mild hydrothermal conditions (200 °C) were used to prepare the rich-rich coal slime. Zeolite/tobermorite composites (Z-TOBs) were used in this study. Batch adsorption tests and repeated extraction tests were used to determine whether silicon, potassium, and calcium nutrients of Z-TOBs have sustained release properties and are affected by pH.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!