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A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals.
J Comput Chem
January 2025
Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.
The energies and geometries of the lowest lying singlet and triplet states of the four diradicals formed by removing two H atoms from thiophene have been characterized. We utilized the highly correlated, multireference methods configuration interaction with single and double excitations with and without the Pople correction for size-extensivity (MR-CISD+Q and MR-CISD) and averaged quadratic coupled cluster theory (MR-AQCC). CAS (8,7) and CAS (10,8) active spaces involving σ, σ*, π, and π* orbitals were employed along with the cc-pVDZ and cc-pVTZ basis sets.
View Article and Find Full Text PDFDegradation rates and ageing effects of UV on tyre and road wear particles.
Chemosphere
January 2025
TNO Environmental Modelling, Sensing and Analysis, Princetonlaan 6-8, 3584 CB, Utrecht, the Netherlands. Electronic address:
Tyre and road wear particles (TRWPs) are estimated to be the largest source of microplastics in the environment and due to the intrinsic use of tyres in our society this will continue to grow. Understanding their degradation mechanisms and subsequent accumulation over time is important to gain insights into the fate and impact of these particles in the environment. Accelerated UV-ageing was performed on cryomilled tyre tread particles and TRWPs from a road simulator to investigate the abiotic degradation of rubber.
View Article and Find Full Text PDFPhosphate removal from hydrogen peroxide solutions using the ion exchange resin IRA-400.
J Chromatogr A
January 2025
Centro Interdipartimentale per la Ricerca in Viticoltura ed Enologia (CIRVE), Padova University, via dell'Università 16, 35020 Legnaro (PD), Italy. Electronic address:
Accurate determination of nutrients in food is becoming increasingly important. Minerals and other trace elements can be determined by a variety of highly sensitive methods, but complete mineralization of the sample is essential for correct quantification. Hydrogen peroxide is a key reagent for destruction of organic matter in conjunction with sulfuric acid.
View Article and Find Full Text PDFEfficacy and durability of cobalt sulfide nanoparticles and axial sulfur-coordinated cobalt single-atom composite sites in hydrogenative nitroaromatics decontamination.
J Colloid Interface Sci
January 2025
Key Laboratory for Water Quality and Conservation of the Pearl River Delta, Ministry of Education, School of Environmental Science and Engineering, Guangzhou University, Guangzhou 510006, China. Electronic address:
Emerging single-atom materials and metal sulfides hold significant promise as alternatives to precious metal catalysts for nitroaromatics conversion; however, their intrinsic activity and durability remain insufficiently understood. Herein, sulfur and nitrogen co-doped carbon matrices incorporating CoS nanoparticles and single-atom Co with Co-N-S coordination were constructed through a facile pyrolysis approach. Advanced characterization techniques, such as X-ray absorption fine structure (XAFS) and aberration-corrected electron microscopy, unveiled unique structural features underpinning exceptional catalytic efficiency and recyclability.
View Article and Find Full Text PDFAuthor Correction: SbS-templated synthesis of sulfur-doped Sb-N-C with hierarchical architecture and high metal loading for HO electrosynthesis.
Nat Commun
January 2025
State Key Laboratory for Chemo/Biosensing and Chemometrics, and College of Chemistry and Chemical Engineering, Hunan University, Changsha, 410082, China.
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