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Superaromatic stabilization energy (SSE) defined to estimate the degree of macrocyclic aromaticity can be used as a local aromaticity index for individual benzene rings in very large polycyclic aromatic hydrocarbons (PAHs) and finite-length graphene nanoribbons. Aromaticity patterns estimated using SSEs indicate that the locations of both highly aromatic and reactive rings in such carbon materials are determined primarily by the edge structures. Aromatic sextets are first placed on the jutting benzene rings on armchair edges, if any, and then on inner nonadjacent benzene rings. In all types of nanographene model compounds, the degree of local aromaticity varies markedly near the edges.
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http://dx.doi.org/10.1021/jp5017032 | DOI Listing |
Sci Total Environ
March 2025
School of Civil Engineering, Universiti Sains Malaysia, 14300, Nibong Tebal, Penang, Malaysia.
Polycyclic aromatic hydrocarbons (PAHs) are a carcinogenic compound comprised of benzene ring(s). They occur naturally. However, the occurrence of anthropogenic PAHs (originates from human activities and man-made structures) may contribute to water pollution, risking the public health and aquatic life.
View Article and Find Full Text PDFACS Appl Mater Interfaces
March 2025
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China.
Perovskite solar cells (PSCs) have made significant progress in efficiency, but their long-term operational stability remains an important yet challenging issue. Here, a dual-site passivation coupling internal encapsulation strategy is developed by introducing 3,5-bis(trifluoromethyl)-benzenethiol (35BBT) at the perovskite (PVK)/hole transport layer (HTL) interface. 35BBT provides dual active sites containing sulfur (S) atoms and fluorine (F) atoms, where the S atoms in the sulfhydryl group and the F atoms in the trifluoromethyl group coordinate with unpaired Pb to form coordinate bonds, meanwhile the F atoms in the trifluoromethyl group form hydrogen bonds with organic cations.
View Article and Find Full Text PDFJ Phys Chem A
March 2025
School of Materials and Energy Southwest University, 2nd Tiansheng Road, Beibei District, Chongqing 400715, China.
With the application of nonfullerene acceptors (NFAs) Y6 and its derivatives, the power conversion efficiencies (PCEs) of single-junction organic solar cells (OSCs) have exceeded 20%. Side-chain engineering has proven to be an important strategy for optimizing Y6-based NFAs. However, studies on the incorporation of conjugated side chains into Y6-based NFAs are still rare, and the corresponding underlying mechanisms are still not well understood.
View Article and Find Full Text PDFMaterials (Basel)
March 2025
College of Materials Science and Engineering, Hunan University, Changsha 410082, China.
J Chem Phys
March 2025
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., Moscow 119991, Russian Federation.
Accurate prediction of polymer properties using molecular dynamics (MD) simulations requires a properly relaxed starting structure. Polymer models built from scratch by specialized algorithms (self-avoiding random walk, Monte Carlo, etc.) are far from relaxed and, moreover, often possess a large number of structural defects: close contacts between atoms, wrong bond distances, voids, unfavorable molecular conformations or packing, etc.
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