Stephan M. Hacker’s Post

In our recent publications, we demonstrated that #π-delocalization and #aromaticity play key roles in determining the #regioselectivity of ring-closing heterocyclic reactions. In this new study — a joint #experimental and #computational investigation — we further explore this concept and show that, beyond the classical view emphasizing steric effects, π-delocalization has a dominant factor governing regioselectivity. This work continues our efforts to bridge quantum chemical insights with experimental reactivity trends in #heterocyclic chemistry. https://lnkd.in/dArDR-3J https://lnkd.in/d2NsNT4N

Halloysite nanotubes (HNTs - naturally occurring biocompatible tubular clay minerals) are attracting attention for their potential in advanced material design, including drug delivery, antimicrobial agents, and wound healing. In the recent publication “Clickable halloysite nanotubes for interfacial strain promoted azide-alkyne cycloaddition of Au25 nanoclusters”, Western University PhD candidate Carolina Vega, SSW Research Scientist Jeffrey D. Henderson, and Chemistry Department Western University Professor Mark Workentin expanded the use of interfacial click chemistry to create a nanohybrid material combining HNTs with gold nanoclusters (Au25). This work marks the first covalent attachment of a strained alkyne to HNT surfaces. The successful click reaction was confirmed using X-ray Photoelectron Spectroscopy (XPS) at SSW, while TEM imaging revealed a uniform distribution of gold nanoclusters. By enabling covalent bonding of modified HNTs, this work paves the way for future applications in solid-state reactions and heterogeneous catalysis. Read the full article: https://lnkd.in/gteH_TwD #Nanotechnology #ClickChemistry #MaterialsScience

Harnessing #Photochemistry in Natural Product Synthesis: From Strategy to Applications Photochemistry and total synthesis stand as pillars in organic chemistry, each with its distinct evolution yet often intertwining paths. The adaptability of photochemical reactions, coupled with their gentle reaction conditions, presents a robust method for crafting intricate molecules. Recent total syntheses spanning from 2020 to 2025 underscore the vital role of photochemical processes. These instances exemplify how photochemistry aids in constructing molecular intricacy and fine-tuning peripheral functionalities. Techniques such as light-induced cyclizations (including [2.2]-cycloaddition, photo-Diels–Alder, and photo-Nazarov reactions) and alkene isomerizations persist as key methodologies. Moreover, the rise of photocatalyzed approaches in natural product synthesis broadens the spectrum of tools available for crafting complex compounds.

🚨 New Publication Alert 🚨 🔬 A new study examines how charged PEG (polyethylene glycol) chains behave between two surfaces in electrolytes. This study: Explores the balance of hydrogen bonding, hydration forces, and counterion binding Reveals Stern layer behavior at larger separations (strong counterion binding) Shows strong end-group and ion correlations at short distances This work highlights relevance for nanoparticle assembly and surface engineering. https://lnkd.in/g6fWpJ9u #Nanoscience #SurfaceChemistry #MolecularSimulations #Electrolytes #PEG #Nanoparticles #MaterialsScience #SoftMatter #Colloids #ComputationalChemistry #InterfaceScience #ResearchInnovation

Partial atomic charges play a key role in defining chemical properties of materials including molecular structure, bond structure and chemical reactivity. They also define the strength of the chemical bonding which is essential in bond activation and cleavage especially in catalysis. Furthermore, partial atomic charges govern a lot of physiological processes including protein synthesis, function of ribosomes and photosynthesis in plants. Until now, the determination of partial charges has relied on theoretical calculations such as density functional theory for instance and no experimental technique has yet been reported for accurate measurement of individual atomic charges in a chemical compound. Researchers from University of Vienna, PSI Paul Scherrer Institut, Middle Tennessee State University (MTSU) and ETH Zürich including Dr. Soheil Mahmoudi, Dr. Tim Gruene, and Dr. Christian Schröder presented an experimental technique called ionic scattering factor (iSFAC) modelling. The technique is based on crystal structure analysis from three-dimensional electron diffraction (3D-ED) datasets. Without the requirement of any special software or expertise, this technique is applicable to a broad range of crystalline compounds including beam-sensitive materials such as drugs, amino acids and catalytic materials such as zeolites and MOFs. It provides a comprehensive and precise understanding of molecular structures providing opportunities for chemical reactivity engineering. 3D-ED experiments were performed on a JEOL 2100Plus thermionic emission TEM equipped with a DECTRIS Ltd. SINGLA 1M hybrid-pixel electron-counting detector for ciproflixacin hydrochloride studies while ZSM-5 zeolite was investigated with the JUNGFRAU detector. Read the interesting technique published in the journal Nature. https://lnkd.in/dr9tDtcW JEOL EUROPE JEOL Ltd. #3DED #partialcharges #iSFAC #chargedensity #electrostaticpotential #molecularstructure #chemicalbonding #chargetransfer #TEM #electrondiffraction #electronmicroscopy

Zoltan Richter-Bisson is our newest Ph.D. in chemistry! His analytically innovative and highly productive Ph.D. work revealed how proteins interact with metal ions and metal oxide nanoparticles, which are by-products of the corrosion of metallic implant materials. Learn more: https://lnkd.in/gUnYa_A2 Chemistry Department Western University Surface Science Western Faculty of Science at Western University #Biotron Western Bone and Joint Institute Natural Sciences and Engineering Research Council of Canada (NSERC) #ToFSIMS #fluorescence #protein #nanoparticle #cobalt #chromium #spectroscopy

Green Synthesis and Characterization of Copper Oxide Nanoparticles using Cassia auriculata and their Antioxidant and Antibacterial Properties International journal of Advanced Science and Engineering (Scopus Indexed Journal) https://lnkd.in/gM5ig7Ff https://lnkd.in/gv6t75uE

Interesting talk by Petra de Jongh at the #Reedijk Symposium. She talked about the use of in situ/operando electron microscopy to better understand heterogeneous catalysts under conditions that are close to those used in industry-scale reactors. #Chemistry #Catalysis

🎉 Excited to share our latest publication in Biomaterial Advances! Our study demonstrates how mineralized nanofibers can reinforce cell spheroids and enhance osteogenic differentiation and matrix maturation. 🔬 Highlights: • Photocrosslinked nanofibers were fragmented, coated with polydopamine, and mineralized to induce apatite-like deposition. • Self-organized MC3T3-E1 spheroid and mineralized fiber-reinforced MC3T3-E1 spheroid were produced in a low-adhesion microplate. • Structural, physicochemical, surface chemistry, mineral quantification, and cell-instructive properties were studied. • Mineralized fibers enhanced osteogenic differentiation and matrix maturation within spheroids. 📖 Read the full article here: https://lnkd.in/e9Gi9MDY #Biomaterials #TissueEngineering #BoneRegeneration #3DCellCulture #Nanofibers

𝗔 𝗺𝗼𝗹𝗲𝗰𝘂𝗹𝗮𝗿 “𝗴𝗼𝗯𝗹𝗲𝘁” 𝘄𝗶𝘁𝗵 𝗶𝗻𝘁𝗿𝗶𝗴𝘂𝗶𝗻𝗴 𝗺𝗮𝗴𝗻𝗲𝘁𝗶𝗰 𝗽𝗿𝗼𝗽𝗲𝗿𝘁𝗶𝗲𝘀 The Journal of the American Chemical Society has just published a collaborative work between Chalmers University of Technology (Sweden), IBM Research (Switzerland), The University of Manchester (UK) and #CiQUS - Universidade de Santiago de Compostela (Spain). Together, the team reports the synthesis and characterization of a π-extended Clar’s goblet —a rare “concealed non-Kekulé” nanographene hosting four unpaired electrons. These unique features make it a promising model for future carbon-based spintronic applications. The study combines solution-phase and on-surface chemistry, along with high-resolution STM/AFM characterization and multiconfigurational quantum-chemical calculations. 👉 Read the full article in JACS: https://lnkd.in/dhCcqMPy 𝗦𝘆𝗻𝘁𝗵𝗲𝘀𝗶𝘀 𝗮𝗻𝗱 𝗖𝗵𝗮𝗿𝗮𝗰𝘁𝗲𝗿𝗶𝘇𝗮𝘁𝗶𝗼𝗻 𝗼𝗳 𝗮 π‑𝗘𝘅𝘁𝗲𝗻𝗱𝗲𝗱 𝗖𝗹𝗮𝗿’𝘀 𝗚𝗼𝗯𝗹𝗲𝘁. Shantanu Mishra, Manuel Vilas, Igor Rončević, Dr. Fabian Paschke, Florian Albrecht, Leo Gross, Diego Peña #FondosEuropeos #RedeCIGUS #CIQUS #ERC #Oportunius #GAIN