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Congratulations to Darek and Smith who very recently got a paper accepted in JACS. The work is a result of the implementation of Darek’s NCN Sonata grant in CoopCat group. (Quest: find the dog in the manuscript)

Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion
by Smith Pataraprasitpon, Thomas F. M. Luxford, Roman Čurík, Jaroslav Kočišek, and Dariusz G. Piekarski
Article ASAP, 2025, https://doi.org/10.1021/jacs.4c18446

Bromine and hydrogen play unusual roles as mobile atom and dissociation dynamics moderator, respectively, during roaming in the 3-bromo-4H-1,2,4-triazole anion. The present study of the reactivity of 3-bromo-1H-1,2,4-triazole and 3-bromo-4H-1,2,4-triazole with low-energy electrons reveals the effect of the hydrogen position on the reaction dynamics. We report energy-dependent ion yields for both molecules showing significant differences. Quantum chemical calculations reveal that heavy Br atom migration is energetically more favored than H atom migration in the case of the H atom adjacent to Br. This is enabled by the energetically favorable formation of a noncovalent complex of Br^– around the triazole ring. Recently, such complexes have been reported for several other biologically relevant molecules. In the present work, we demonstrate that the position of hydrogen on the ring influences the character of the lowest resonant state and, consequently, the Br^– roaming and dissociation dynamics, particularly the neutral release of hydrogen bromide.

It is our pleasure to let you know that our work:
Cationic−anionic complexes of Cu(II) and Co(II) with N-scorpionate ligand – structure, spectroscopy, and catecholase activity
by Małgorzata Zienkiewicz-Machnik, Roman Luboradzki, Justyna Mech-Piskorz, Gonzalo Angulo, Wojciech Nogala, Tomasz Ratajczyk, Pavlo Aleshkevych, Adam Kubas
DOI: 10.1039/D4DT03478C (Paper) Dalton Trans., 2025, 54, 5268-5285

was selected by Dalton Transactions editorial team for inside front cover!

We report structural and physicochemical characterization supported by quantum chemical studies of two novel copper(II) [CuLCl]₂[CuCl₄] (1) and cobalt(II) [CoLCl][CoL′Cl₃] (2) cationic−anionic complexes with N-scorpionate type ligand, N,N,N-tris(3,5-dimethylpyrazol-1-ylmethyl)amine (L), where L′ is 1-methylamine-3,5-dimethylpyrazole. The obtained complexes are the first reported examples of cationic−anionic coordination compounds tested for catecholase activity. Interestingly, only copper complex (1) shows catalytic activity in the oxidation of 3,5-di-tert-butylcatechol (3,5-DTBC), which turned out to be solvent dependent. Here, experimental UV-vis spectroscopy of 1 shows that essential features of the solid-state spectrum are maintained in DMSO and MeOH solvents. In contrast, the build-up of a new feature around 465 nm for 1 in CH₃CN was noted, along with negligible activity. According to quantum chemical calculations, this feature could be attributed to ligand-to-metal excitations within the [CuCl₄]²⁻ fragment disturbed by adjacent [CuLCl]⁺ species. The band shifts to lower energies compared to solid-state measurements as the two charged fragments get closer due to Coulomb interactions. In DMSO, the solvent molecule serves as an inert ligand in a [CuLCl]⁺ fragment and blocks the catalytic center, disturbing the formation of the [catalyst–substrate] complex and decreasing activity, while in MeOH, the solvent effectively stabilizes [CuCl₄]²⁻via a H-bond network and the free coordination site is accessible, thus allowing a substrate molecule to bind. The critical advantage of the investigated complexes, in the context of their possible catalytic activity, was the fact that their usage would not introduce any unnecessary counterions.

Text-book like, first comprehansive review on long-range phenomena geverned by Friedl oscillations is out with our Front Cover! Chek it out:

An overview of physical and chemical long-range phenomena governed by Friedel oscillations: a bridge between physics and chemistry

by Alexandra Siklitskaya, Tomasz Bednarek, James Pogrebetsky and Adam Kubas
https://pubs.rsc.org/en/content/articlelanding/2025/qm/d4qm00766b
Mater. Chem. Front., 2025,9, 541-579

Friedel oscillations (FOs) are quantum mechanical phenomena observed as oscillatory variations in electron density due to the presence of impurity or defect in a medium containing electron gas. FOs profoundly influence surface properties, including the ordering of adsorbates and surface-mediated interactions crucial for catalytic activity. We delve into both experimental and theoretical aspects of FOs, organizing our discussion around the physicochemical systems of interest, the decay pattern, wavelength, and amplitude of FOs caused by different perturbations. Additionally, we present a systematic derivation of perturbed charge density distributions in one-, two-, and three-dimensional systems and establish a conceptual link between FOs, electron delocalization, and the mesomeric effect, using the electron delocalization range function (EDR), offering insights into the reactivity of molecules featuring conjugated bonds. Finally, we propose an effective way to extend the analytical approach native to solid-state physics to describe charge oscillations in cumulenes and polyynes.

Our work on oxygen activation by some calcium complexes is featured on JACS cover.

Reaction of a Ca-TEMPO complex with O₂ led to a unique calcium hydroperoxide and a heterometallic Ca/K peroxide. Combining experimental observations with computational investigations, a mechanistic rationalization was proposed for the reaction outcomes. The designed approach reveals a new versatile platform for O₂ activation and advances the understanding of Ca/ROS systems.

Fresh Impetus in the Chemistry of Calcium Peroxides
by Arkadiusz Kornowicz, Tomasz Pietrzak, Krzesimir Korona, Michał Terlecki, Iwona Justyniak, Adam Kubas,* and Janusz Lewiński*
J. Am. Chem. Soc. 2024, 146, 28, 18938–18947

We thank dr Karol Karnowski who took few shots of our team in July 2024. Missing were dr M. Zienkiewicz-Machnik, prof. J. Sa, and dr M. Kochman.

Enjoy reading our two new papers where CoopCat team contributed with quantum chemical calculations:

An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors
by Magdalena Grzelak, Dharmendra Kumar, Michał Andrzej Kochman, Maja Morawiak, Gabriela Wiosna-Sałyga, Adam Kubas,* Przemysław Data* and Marcin Lindner*
Chem. Sci., 2024, 15, 8404-8413

Regioisomerism vs Conformation: Impact of Molecular Design on the Emission Pathway in Organic Light-Emitting Device Emitters
by Prasannamani Govindharaj, Aleksandra J. Wierzba, Karolina Kęska, Michał Andrzej Kochman, Gabriela Wiosna-Sałyga, Adam Kubas,* Przemysław Data,* Marcin Lindner*
ACS Appl. Mater. Interfaces 2024, 16, 18, 23654–23667

We welcome Smith Pataraprasitpon – new PhD student who will work with dr Piekarski on the dynamics of charged triazoles (NCN Sonata project of dr Piekarski).

Our new article
MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations
by James Pogrebetsky, Alexandra Siklitskaya, and Adam Kubas
is highlighted on the cover of the Journal of Chemical Theory and Computations (2023, vol. 19, issue 13)!

Happy to announce the publication of four new papers from our group!

In collaboration with the Institute of Organic Chemistry (M. Lindner group) and the Łódź University of Technology (P. Data group)
V-shaped donor–acceptor organic emitters. A new approach towards efficient TADF OLED devices
by Wojciech Derkowski, Dharmandra Kumar, Tomasz Gryber, Jakub Wagner, Maja Morawiak, Michał Andrzej Kochman, Adam Kubas,* Przemysław Data,* Marcin Lindner*

In collaboration with exp. group at IChF (R. Szmigielski), Leibniz Institute for Tropospheric Research (H. Herrmann group), and National Institute of Chemistry in Ljubljana (Grgić group)
Aqueous-phase photo-oxidation of selected green leaf volatiles initiated by radical OH radicals: Products and atmospheric implications
by Kumar Sarang, Tobias Otto, Sahir Gagan, Krzysztof Rudzinski, Thomas Schaefer, Martin Brüggemann, Irena Grgić, Adam Kubas,* Hartmut Herrmann,* Rafal Szmigielski*

In collaboration with exp. group at the University of Münster (PI: Olga García Mancheño)
Fine-Tuning Substrate–Catalyst Halogen–Halogen Interactions for Boosting Enantioselectivity in Halogen-Bonding Catalysis
Alica C Keuper, Kevin Fengler, Florian Ostler, Tobias Danelzik, Dariusz G Piekarski, Olga García Mancheño

In collaboration with experimental IChF groups (W. Nogala, T. Ratajczyk, S. Gawinkowski)
A reagentless amperometric biosensor for creatinine assay based on recombinant creatinine deiminase and N-methylhydantoin-sensitive CoCu nanocomposite
by Nataliya Stasyuk, Andriy Zakalskiy, Wojciech Nogala, Sylwester Gawinkowski, Tomasz Ratajczyk, Magdalena Bonarowska, Olha Demkiv, Oksana Zakalska, Mykhailo Gonchar

TVP Nauka (the science sub-channel of the main TV channel in Poland) visited our lab. Adam and Gosia gave an interview explaining what happens in the CoopCat lab. Below is a teaser. We will post here the final movie once it appears in TV. Stay tuned!