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Backbone Engineering of Bithiophene Imide Dimer-Based Polymeric Mixed Ionic-Electronic Conductors for High-Performance n-Type Organic Electrochemical Transistors.
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January 2025
Department of Materials Science and Engineering, Southern University of Science and Technology (SUSTech), Shenzhen, Guangdong, 518055, China.
Polymeric mixed ionic-electronic conductors (PMIECs) are gaining significant attention due to their potential applications in organic electrochemical transistors (OECTs). However, the performance of n-type OECTs still lags behind that of their p-type counterparts. Here, the structure-performance correlation of fused bithiophene imide dimer (BTI2)-based PMIECs is systematically investigated with the backbone evaluation from acceptor-strong donor (A-SD) to acceptor-donor (A-D), to acceptor-weak donor (A-WD), to acceptor-weak acceptor (A-WA), and finally to A-A structures.
View Article and Find Full Text PDFComputational study on novel RhCp (X = CF, SiF, CCl, SOH) as promising catalysts in the [3 + 2] azide-alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity.
Dalton Trans
January 2025
Department of Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala, 686101, India.
This computational study investigated the catalytic efficiency of novel RhCp complexes (X = CF, SiF, CCl, SOH) in [3 + 2] azide-alkyne cycloaddition reactions density functional theory (MN12-L/Def2-SVP). Through quantum mechanical approaches, we explore the impact of different substituents on the Cp* ligand on the mechanism, selectivity, and reactivity of these Rh-based catalysts. Non-covalent interaction (NCI) and reduced density gradient (RDG) analyses, along with frontier molecular orbital (FMO) and Hirshfeld atomic charge analyses, were utilized to assess ligand stability and catalytic performance.
View Article and Find Full Text PDFMolecular Orbital Tuning of Pentacene-Based Organic Semiconductors through -Ethynylation of Dihydrodiazapentacene.
J Am Chem Soc
January 2025
Department of Chemistry, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong, China.
This study explores the concept of molecular orbital tuning for organic semiconductors through the use of '-diethynylated derivatives of 6,13-dihydro-6,13-diazapentacene ( and ). These novel molecules maintain the same molecular geometry and π-π stacking as their parent pentacene derivatives ( and ), as confirmed by X-ray crystallography. However, they exhibit altered frontier molecular orbitals in terms of the phase, nodal properties, and energy levels.
View Article and Find Full Text PDFIn silico toxicology investigation of μ-conotoxin KIIIA on human Na channel Na1.2.
Int J Biol Macromol
January 2025
College of Chemistry, Fuzhou University, Fuzhou 350116, China.
Conotoxins(CTXs) can specifically act on multiple ion channels, which are crucial for the development of neurobiology and novel targeted drug development. At present, >10,000 kinds of CTXs have been sequenced, it would be extremely laborious to conduct experiments for each. μ-CTX KIIIA is a type of substance that can selectively recognize voltage-gated sodium ion channels.
View Article and Find Full Text PDFInvestigating the link between microplastic exposure (benzyl butyl phthalate) and neurodegenerative diseases using high-performance computational toxicology.
Toxicol Res (Camb)
February 2025
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Baha University, Al-Baha 65779, Saudi Arabia.
Background: Microplastics are tiny plastic particles, typically less than 5 mm in size, formed from the breakdown of larger plastic products. This breakdown releases additives, including benzyl butyl phthalate (BBP), into the environment. Humans can be exposed to BBP through contaminated food and water, inhalation, and dermal contact.
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