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Quinones are privileged scaffolds in biological redox chemistry and drug discovery, but methods to install versatile click handles onto their cores remain scarce. This work presents a comprehensive computational study of the Ru(II)‐catalyzed CH alkenylation of menadione with ethenesulfonyl fluoride, a transformation that introduces sulfonyl‐fluoride groups for subsequent SuFEx chemistry. Nine density functionals—from GGAs to double hybrids—are first benchmarked against DLPNO‐CCSD(T) reference energies for all key on‐cycle intermediates and transition states along the cationic [Ru(OAc)(p‐cymene)]+ pathway. Among them, ωB2PLYP best matches the coupled‐cluster reference and is the only method to achieve root‐mean‐square deviations of ≈1 kcal mol−1. Given that the computed on‐cycle barriers are modest, the results indirectly support that the overall rate is dictated by off‐cycle formation of the active cationic species via ligand exchange/speciation. Within the catalytic cycle, CH activation presents the highest global barrier, although migratory insertion can display a higher local barrier (relative to its immediate precursor) for specific ring substitutions. Finally, it is shown that the r2SCAN‐3c composite method offers a computationally efficient route for probing analogous catalytic cycles. These results deliver a robust protocol for designing naphthoquinone derivatives as next‐generation therapeutic agents against Trypanosoma cruzi and related parasites. Computational roadmap to click‐ready quinones. Quantum chemical analysis reveals how substituents modulate the reactivity of trypanocidal naphthoquinones in Ru‐catalyzed CH alkenylation, guiding the design of sulfonyl‐fluoride scaffolds for next‐generation antiparasitic agents.

The rational and controlled synthesis of metallo‐organic cages using polyaromatic ligands is well established in the literature. There is a strong interest to advance this field towards the use of chiral ligands capable of yielding cages in a stereoselective manner. Herein, we demonstrate that the classical approach for designing metallo‐organic cages can be translated to polyproline peptides, a biocompatible class of chiral ligands. We have successfully designed a series of polyprolines, which mimic the topology of ditopic polyaromatic ligands, to achieve the stereoselective synthesis of a novel Pd lantern cage. This cage exhibits excellent stability in water and demonstrates the stabilization of a highly reactive species in solution. This work will pave the way towards the stereospecific synthesis of more complex, functionalized peptide‐based metallo‐cages. The design principles used for the synthesis of classical metallo‐organic ligands have been successfully translated to polyproline peptides, a biocompatible class of chiral ligands. These peptide‐based ditopic ligands have been successfully used to stereoselectively synthesize a novel Pd lantern cage, which exhibits excellent stability in water and demonstrates the stabilization of a highly reactive species in solution.

New psychoactive substances (NPS) present significant challenges for law enforcement and public health due to their rapid emergence and structural diversity, often outpacing the development of traditional analytical methods. This review explores using computational chemistry, particularly density functional theory (DFT), to obtain infrared spectra. This combination to characterize NPS began in the 2010s and has gained momentum across all continents in recent years. We demonstrate that DFT can accurately predict the spectroscopic properties of NPS. In addition, statistical methods for comparing computational and experimental data are presented. A SWOT (Strengths, Weaknesses, Opportunities, Threats) assessment is performed to assess the potential and limitations of these computational approaches. Finally, integrating artificial intelligence and developing extensive spectral databases emerge as promising avenues for future research, provided that data reliability and rigorous validation processes are maintained. All these efforts are aligned to obtain faster responses and keep up with NPS advances. •Computational IR spectroscopy can help in NPS characterization.•Statistical models validate theoretical and experimental spectral alignment.•SWOT analysis shows advantages and limitations of computational tools.•Machine learning and AI enhance spectral prediction for emerging NPS.

In this study, we conduct atomistic-level molecular dynamics simulations on fixed-sized silicon-germanium (Si 1 - x Ge x ) crystals to elucidate the effects of dopant concentration on the crystalline inter-planar distances. Our calculations consider a range of Ge dopant concentrations between pure Si (0%) and 15%, and for both the optimised system state and a temperature of 300K. We observe a linear relationship between Ge concentration and inter-planar distance and lattice constant, in line with the approximation of Vegard’s Law, and other experimental and computational results. These findings will be employed in conjunction with future studies to establish precise tolerances for use in crystal growth, crucial for the manufacture of crystals intended for emerging gamma-ray crystal-based light source technologies. Graphical abstract

The Front Cover image highlights a computational study of the Ru(II)‐catalyzed C–H alkenylation of menadione with ethenesulfonyl fluoride, enabling SuFEx functionalization of quinones. Density functional benchmarking against DLPNO‐CCSD(T) establishes a robust mechanistic picture and supports the rational design of naphthoquinone derivatives targeting Trypanosoma cruzi. More details are available in the Research Article by Felipe Fantuzzi and co‐workers (DOI: 10.1002/open.202500465).

The Cover Feature celebrates the stereoselective synthesis of a peptide‐based palladium cage. The chiral, low‐symmetry peptide‐based ligand used to generate this Pd cage could theoretically yield up to four structural isomers. Remarkably, only a single isomeric cage is formed in solution, the thermodynamically stable one. The image represents the single isomer emerging into the spotlight from all the possible isomers, shown in different colours in the background. More information can be found in the Research Article by A. Palma and co‐workers (DOI: 10.1002/ceur.202400050).

The rational and controlled synthesis of metallo‐organic cages using polyaromatic ligands is well established in the literature. There is a strong interest to advance this field towards the use of chiral ligands capable of yielding cages in a stereoselective manner. Herein, we demonstrate that the classical approach for designing metallo‐organic cages can be translated to polyproline peptides, a biocompatible class of chiral ligands. We have successfully designed a series of polyprolines, which mimic the topology of ditopic polyaromatic ligands, to achieve the stereoselective synthesis of a novel Pd lantern cage. This cage exhibits excellent stability in water and demonstrates the stabilization of a highly reactive species in solution. This work will pave the way towards the stereospecific synthesis of more complex, functionalized peptide‐based metallo‐cages.

Quinones are privileged scaffolds in biological redox chemistry and drug discovery, but methods to install versatile click handles onto their cores remain scarce. This work presents a comprehensive computational study of the Ru(II)-catalyzed CH alkenylation of menadione with ethenesulfonyl fluoride, a transformation that introduces sulfonyl-fluoride groups for subsequent SuFEx chemistry. Nine density functionals-from GGAs to double hybrids-are first benchmarked against DLPNO-CCSD(T) reference energies for all key on-cycle intermediates and transition states along the cationic [Ru(OAc)(p-cymene)]+ pathway. Among them, ωB2PLYP best matches the coupled-cluster reference and is the only method to achieve root-mean-square deviations of ≈1 kcal mol-1. Given that the computed on-cycle barriers are modest, the results indirectly support that the overall rate is dictated by off-cycle formation of the active cationic species via ligand exchange/speciation. Within the catalytic cycle, CH activation presents the highest global barrier, although migratory insertion can display a higher local barrier (relative to its immediate precursor) for specific ring substitutions. Finally, it is shown that the r2SCAN-3c composite method offers a computationally efficient route for probing analogous catalytic cycles. These results deliver a robust protocol for designing naphthoquinone derivatives as next-generation therapeutic agents against Trypanosoma cruzi and related parasites.Quinones are privileged scaffolds in biological redox chemistry and drug discovery, but methods to install versatile click handles onto their cores remain scarce. This work presents a comprehensive computational study of the Ru(II)-catalyzed CH alkenylation of menadione with ethenesulfonyl fluoride, a transformation that introduces sulfonyl-fluoride groups for subsequent SuFEx chemistry. Nine density functionals-from GGAs to double hybrids-are first benchmarked against DLPNO-CCSD(T) reference energies for all key on-cycle intermediates and transition states along the cationic [Ru(OAc)(p-cymene)]+ pathway. Among them, ωB2PLYP best matches the coupled-cluster reference and is the only method to achieve root-mean-square deviations of ≈1 kcal mol-1. Given that the computed on-cycle barriers are modest, the results indirectly support that the overall rate is dictated by off-cycle formation of the active cationic species via ligand exchange/speciation. Within the catalytic cycle, CH activation presents the highest global barrier, although migratory insertion can display a higher local barrier (relative to its immediate precursor) for specific ring substitutions. Finally, it is shown that the r2SCAN-3c composite method offers a computationally efficient route for probing analogous catalytic cycles. These results deliver a robust protocol for designing naphthoquinone derivatives as next-generation therapeutic agents against Trypanosoma cruzi and related parasites.