Canadian Journal of Chemistry special issue on Canadian Light Source Inc.

A manuscript devoted to the study of the electronic effects of Lewis acid (LA) catalysts in Alder-ene (AE) reactions involving carbonyl compounds has been published (Molecules 2025, 30, 4289). This Molecular Electron Density Theory (MEDT) study allows us to understand the electronic effects of LAs in reducing the activation energies. The recently proposed Relative Interacting Atomic Energy (RIAE) analysis (J. Org. Chem. 2024, 89, 12349) of activation energies shows that, as with LA-catalyzed Diels–Alder reactions, LAs increase the global electron density transfer (GEDT) occurring in polar AE reactions. This phenomenon markedly stabilizes the carbonyl framework at transition state structures, decreasing the relative RIAE energies (Scientiae Radices 2024, 3, 157). These two MEDT studies allow us to reject the concept of “The Pauli repulsion-lowering concept in catalysis” (Acc. Chem. Res. 2021, 54, 1972; Angew. Chem. Int. Ed. 2020, 59, 6201; J. Org. Chem. 2023, 88, 11102). RIAE analysis shows that, although interatomic electron-electron interactions become unfavorable along the reaction paths, interatomic electron-nucleus interactions are more favorable, allowing the formation of new C–C single bonds (RSC Adv. 2014, 4, 32415).

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

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

Super excited to share this preprint of our current work with organic metal halide hybrids! Here, we develop a predictive framework to assess synthesizability of low-dimensional organic metal halide hybrids (OMHHs), validated with a 85.2% accuracy rate with experiment. Check out https://apollo-omhh.com/ for our open-source database of over 7000 atomic structures and band structures for the OMHHS in the APOLLO database. Thanks to Dr. Bin Ouyang for his guidance and support!

Amazing talk by Nobel laureate Stefan Hell at #ChemBioPhys2025. He talked about the MINFLUX super-resolution microscopy technology. Exciting applications to measuring distances between fluorophores on the single-digit nm scale.  https://lnkd.in/gbQCFf5a He also presented a fundamental study that allows doing super-resolution microscopy for the first time without using any ON-/OFF-state transitions. https://lnkd.in/gRxmNGaM #Chemistry #ChemBio #Microscopy CC: Chemistry Europe

Excited to share my third publication in Inorganic Chemistry! 🧪✨ Mechanistic Discovery of a Nucleophile–Electrophile Coupling Mechanism in Binuclear Gold(I)-Catalyzed Photoredox Alkynylation of Tertiary Aliphatic Amines with 1-Iodoalkynes This study, conducted at the The Australian National University, unveils a new nucleophile–electrophile coupling (NEC) mechanism in binuclear gold(I)-catalyzed photoredox alkynylation of tertiary amines. Our computational insights provide a new framework for understanding and designing next-generation gold photoredox systems. Special thanks to the Australian National Computational Infrastructure (NCI) for generous computational resources, and to all my collaborators for their exceptional support. 🔗 https://lnkd.in/eJUcAjhW Authors: Rui Cao,Morteza Jamshidi, Saba Hadidi, Robert Stranger, Farshad Shiri , and Alireza Ariafard Australian Research Council (ARC) #InorganicChemistry #GoldCatalysis #Photoredox #MechanisticChemistry #DFT #ComputationalChemistry #HypervalentIodine #UTAS #ANU

We have developed a framework to estimate the aqueous synthesizability of organic metal halide hybrids (OMHHs) beyond the classical perovskite structure by combining DFT calculations with existing experimental literature. Using this framework, we successfully predict the outcome of 23 experiments among 27 attempts, leading to the discovery of 8 new OMHH crystals. All 7,439 atom structures and band structures of those OMHHs are available at: https://apollo-omhh.com/ For more details, see the preprint by Kayla James, who leveraged her organic/biological intelligence to make this work a reality: https://lnkd.in/e6M6QEhT We acknowledge partial support for this work from the National Science Foundation (NSF) (NSF-CMFP).

https://lnkd.in/dezVHyvg A University of Tokyo team has turned organic molecules into nanodiamonds using electron beams, overturning decades of assumptions about beam damage. Their discovery could transform materials science and deepen understanding of cosmic diamond

Our paper has been published in "Physical Chemistry Chemical Physics" It is a collaborative work with South China University of Technology. We have proposed high resolution 1H triple quantum (TQ) / 1H single quantum (SQ) solid-state NMR spectroscopy. The project was led by South China University of Technology. ▼Constant-time evolution enhances the resolution of triple-quantum NMR spectroscopy at fast MAS, Phys. Chem. Chem. Phys. 27 (2025) 20745-20753. https://lnkd.in/g5n-8x8y 华南理工大学 #JEOL #NMR #SolidStateNMR #MASNMR #JEOL

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