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This work conducts a comprehensive theoretical study on the non‐covalent complexation between cyclocarbons and C60 fullerene for the first time. The binding energy between cyclocarbons and C60 fullerene is significantly stronger than that between two C18 or two C60 fullerenes, indicating a particularly strong affinity. The cyclocarbons and C60 fullerene can spontaneously assemble into complexes in the gas phase at room temperature, and the hydrophobic effect caused by the solvent environment can promote this binding. The binding strength with C60 fullerene increases almost linearly with the increase of cyclocarbon size, and the C34@C60 dimer exhibits a perfect nano‐Saturn structure. As the ring size increases, the angle between the two cyclocarbons of the 2 : 1 trimers formed by cyclocarbons and C60 fullerene gradually decreases. In C60@2 C34 trimer, the fullerene is symmetrically surrounded by two cyclocarbons. The results on the trimers formed by cyclocarbon and C60 fullerenes in a 1 : 2 ratio showed when the cyclocarbon sandwiched between two fullerenes is not quite large, the trimers exhibit an ideal dumbbell‐like structure, and the presence of the first fullerene has a significant synergistic effect on the binding of the second one. The cyclocarbon greatly promotes the dimerization of fullerenes, which acted as a "molecular glue". [ABSTRACT FROM AUTHOR]

Two different types of chiral stationary phases, based on Pirkle's design, were created by attaching chiral selectors to 3‐mercapto silica gel. To prepare the enantiomeric selectors, 3,5‐dinitrobenzoyl and naphthyl groups were sequentially added to a chiral 1,2‐diaminocyclohexane core. The chiral selectors demonstrated enantioselectivity towards ibuprofen enantiomers in solution, as confirmed by 1H NMR spectroscopy, and in initial HPLC testing, the enantiomeric selectors showed enantioselectivity for selected racemic solutes (viz., α = 1.27 for1,1′‐bi‐(2‐naphthol)). Molecular docking studies revealed that the chiral selectors had a bent structure and a cleft‐like cavity where the analyte could be held during complexation while establishing H‐bonding and π–π stacking interactions. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Compounds with magnetic bistability is highly attractive for the construction of switches, thermal sensors, information‐storage media and memory devices. Herein, we report a crystalline fullerene radical anion salt [Na(THF)5]C60 (1), obtained by the reduction of C60 with Na in solution, which exhibits magnetic bistability accompanied with one magnetostructural transition, giving low temperature (LT), high temperature (HT) phases and a metastable phase. Fullerene radical anions (C60•‐) in the structure were found arranged into a three‐dimensional close‐packed honeycomb subnetwork with hollow channels occupied by complex cations [Na(THF)5]+ as spacers. The magnetic bistability is attributed to structural transitions as the LT−IT phase transition was associated with the orientational disorder of fullerene anions and the distortion of the complex cations [Na(THF)5]+ in the 3D packing of fullerene anions. [ABSTRACT FROM AUTHOR]

The interfacial interaction between HMX molecules and coating materials is the key to the safety performance of explosives and has received extensive attention. However, screening suitable coating agents to enhance the interfacial effect to obtain high-energy and low-sensitivity explosives has long been a major challenge. In this work, HMX-PEI/rGO/g-C3N4 (HPrGC) composites were innovatively prepared by a multi-level coating strategy of two-dimensional graphite rGO and g-C3N4. The g-C3N4 used for desensitization has a rich π-conjugated system and shows outstanding ability in reducing friction sensitivity. The hierarchical structure of HPrGC formed by electrostatic self-assembly and π-π stacking can effectively dissipate energy accumulation under heat and mechanical stimulation through structural evolution, thus exhibiting a prominent synergistic desensitization effect on HMX. The results show that rGO/g-C3N4 coating has no effect on the crystal structure and chemical structure of HMX. More importantly, the perfect combination of g-C3N4 and rGO endows HPrGC with enhanced thermal stability and ideal mechanical sensitivity (IS: 21 J, FS: 216 N). Obviously, the new fabrication of HPrGC enriches the variety of desensitizer materials and helps to deepen the understanding of the interaction between explosives and coatings. [ABSTRACT FROM AUTHOR]

Ethyl 2-[(2-oxo-2H-chromen-6-yl)oxy]acetate, C13H12O5, a member of the pharmacologically important class of coumarins, crystallizes in the monoclinic C2/c space group in the form of sheets, within which molecules are related by inversion centers and 21 axes. Multiple C—H...O weak hydrogen-bonding interactions reinforce this pattern. The planes of these sheets are oriented in the approximate direction of the ac face diagonal. Intersheet interactions are a combination of coumarin system π–π stacking and additional C—H...O weak hydrogen bonds between ethyl acetoxy groups.

Colorectal cancer (CRC) is the second leading cause of cancer mortality worldwide. At initial diagnosis, approximately 20% of patients are diagnosed with metastatic CRC (mCRC). Although the APC‒Asef interaction is a well-established target for mCRC therapy, the discovery and development of effective and safe drugs for mCRC patients remains an urgent and challenging endeavor. In this study, we identified a novel structural scaffold based on MAI inhibitors, the first-in-class APC‒Asef inhibitors we reported previously. ONIOM model-driven optimizations of the N-terminal cap and experimental evaluations of inhibitory activity were performed, and 24-fold greater potency was obtained with the best inhibitor compared to the parental compound. In addition, the cocrystal structure validated that the two-layer π‒π stacking interactions were essential for inhibitor stabilization in the bound state. Furthermore, in vitro and in vivo studies have demonstrated that novel inhibitors suppressed lung metastasis in CRC by disrupting the APC‒Asef interaction. These results provide an intrinsic structural basis to further explore drug-like molecules for APC‒Asef-mediated CRC therapy.

Cation‐π interactions, often found in protein assemblies, are characterized by favorable electrostatic interactions between an aromatic π‐electron surface and a positively charged species. There are evidences that reveal the importance of cation‐π interactions between arginine and aromatic residues in protein structure and function. In this paper, the effect of cation‐π interactions on the aggregation propensity of peptides derived from human islet polypeptide (hIAPP) was explored using UV resonance Raman and fluorescence spectroscopy. By employing an analog of hIAPP22–29 in which Phe‐23 is replaced with tryptophan (NWGAILSS), we were able to demonstrate an increase in the amyloidogenic propensity of this mutant in the presence of Zn2+ that is attributable to cation‐π interactions. In contrast, no cation‐π interactions were observed when the cationic F23R analog of hIAPP22–29 (NRGAILSS) was allowed to interact with NWGAILSS. From these observations, it was surmised that in these peptides, the dominant interaction between arginine and tryptophan involves the π‐cloud of the guanidino group and the indole ring, not cation‐π interactions. The spectroscopic data, supported by density functional theory‐based simulation results, suggest that arginine‐tryptophan interaction involves π‐π stacking where the guanidino group is oriented parallel to the indole ring. These hydrophobic interactions, coupled with the hydrotropic effect of the guanidine functionality of arginine, led to a delay in the aggregation kinetics of NWGAILSS. These unique interactions were further exploited to design a peptide inhibitor of full‐length amylin self‐assembly. [ABSTRACT FROM AUTHOR]

Neutral aqueous organic redox flow batteries (AORFBs) hold the potential to facilitate the transition of renewable energy sources from auxiliary to primary energy, the commercial production of anolyte materials still suffers from insufficient performance of high‐concentration and the high cost of the preparation problem. To overcome these challenges, this study provides a hydrothermal synthesis methodology and introduces the charged functional groups into hydrophobic naphthalene diimide cores, and prepares a series of high‐performance naphthalene diimide anolytes. Under the synergistic effect of π–π stacking and H‐bonding networks, the naphthalene diimide exhibits excellent structural stability and the highest water solubility (1.85 M for dex‐NDI) reported to date. By employing the hydrothermal method, low‐cost naphthalene diimides are successfully synthesized on a hundred‐gram scale of $0.16 g−1 ($2.43 Ah−1), which is also the lowest price reported to date. The constructed full battery achieves a high electron concentration of 2.4 M, a high capacity of 54.4 Ah L−1, and a power density of 318 mW cm−2 with no significant capacity decay observed during long‐duration cycling. These findings provide crucial support for the commercialization of AORFBs and pave the way for revolutionary developments in neutral AORFBs. [ABSTRACT FROM AUTHOR]

An extremely effective photocatalytic complex, PtLCl2 (1), was synthesized with (4-([2,2':6',2''-terpyridin]-4'-yl)phenyl)boronic acid as ligand and further characterized through single crystal X-ray diffraction, X-ray photoelectron spectroscopy and UV-vis spectrum. Multipoint hydrogen bonds and three kinds of π-π stacking interactions are observed in the supramolecular structure of 1. More significantly, the Pt(II) complex exhibits outstanding photocatalytic degradation efficiency (94.76%) for methyl orange within 120 min under visible light irradiation. The kinetic rate constant (k) for 1 (10 mg) is 0.02505 min−1, which is approximately 70 times higher than that of the ligand (0.00036 min−1). Moreover, its photocatalysis mechanism proposed that ·O2− and h+ were the main active species for MO degradation, providing a great prospect for development of a new efficient photocatalytic complex. [ABSTRACT FROM AUTHOR]

π–π stacking are omnipresent interactions, crucial in many areas of chemistry, and often studied using quantum chemical methods. Here, we report a simple and computationally efficient method of estimating the binding energies of stacked polycyclic aromatic hydrocarbons based on steered molecular dynamics. This method leverages the force field parameters for accurate calculation. The presented results show good agreement with those obtained through DFT at the ωB97X-D3/cc-pVQZ level of theory. It is demonstrated that this force field-driven SMD method can be applied to other aromatic molecules, allowing insight into the complexity of the stacking interactions and, more importantly, reporting π–π stacking energy values with reasonable precision. [ABSTRACT FROM AUTHOR]

Ethyl 2-[(2-oxo-2H-chromen-6-yl)­oxy]acetate, C13H12O5, a member of the pharmacologically important class of coumarins, crystallizes in the monoclinic C2/c space group in the form of sheets, within which mol­ecules are related by inversion centers and 21 axes. Multiple C—H⋯O weak hydrogen-bonding inter­actions reinforce this pattern. The planes of these sheets are oriented in the approximate direction of the ac face diagonal. Inter­sheet inter­actions are a combination of coumarin system π–π stacking and additional C—H⋯O weak hydrogen bonds between ethyl acet­oxy groups. [ABSTRACT FROM AUTHOR]

Colorectal cancer (CRC) is the second leading cause of cancer mortality worldwide. At initial diagnosis, approximately 20% of patients are diagnosed with metastatic CRC (mCRC). Although the APC‒Asef interaction is a well-established target for mCRC therapy, the discovery and development of effective and safe drugs for mCRC patients remains an urgent and challenging endeavor. In this study, we identified a novel structural scaffold based on MAI inhibitors, the first-in-class APC‒Asef inhibitors we reported previously. ONIOM model-driven optimizations of the N-terminal cap and experimental evaluations of inhibitory activity were performed, and 24-fold greater potency was obtained with the best inhibitor compared to the parental compound. In addition, the cocrystal structure validated that the two-layer π‒π stacking interactions were essential for inhibitor stabilization in the bound state. Furthermore, in vitro and in vivo studies have demonstrated that novel inhibitors suppressed lung metastasis in CRC by disrupting the APC‒Asef interaction. These results provide an intrinsic structural basis to further explore drug-like molecules for APC‒Asef-mediated CRC therapy. This study elucidated an ONIOM model-driven design and optimization of inhibitors targeting APC‒Asef based on the unique "Sandwich" π‒π interactions. [Display omitted] [ABSTRACT FROM AUTHOR]

The aggregation‐induced emission (AIE) properties of a systematic series of naphthalene diimides (NDIs) varying the chain length at the imide positions have been studied. A solvophobic collapse of NDI units through the flash injection of THF NDI solutions in sonicating water triggers the formation of stable suspensions with enhanced fluorescence emissions. Shorter chains favor the π‐π stacking of NDI units through H‐aggregation producing a strong AIE effect showing remarkably high quantum yields that have not been observed for non core‐substitued NDIs previously. On the other hand, NDIs functionalized with longer chains lead to more disordered domains where π‐π stacking between NDI units is mainly given by J‐aggregation unfavoring the AIE effect. [ABSTRACT FROM AUTHOR]

The π-π stacking is a well-recognized intermolecular interaction that is responsible for the construction of electron hopping channels in numerous conducting frameworks/aggregates. However, the exact role of π-to-π channels within typical single crystalline organic semiconductors remains unclear as the orientations of these molecules are diverse, and their control usually requires additional side chain groups that misrepresent the intrinsic properties of the original semiconducting molecules. Therefore, the construction of conduction channels with intrinsic π-π stacking in the molecule-based device is crucial for the utilization of their unique transport characteristics and understanding of the transport mechanism. To this end, we present a molecular intercalation strategy that integrates two-dimensional layered materials with functional organic semiconductor molecules for functional molecule-based electronics. Various organic semiconductor molecules can be effectively intercalated into the van der Waals gaps of semi-metallic TaS2 with π-π stacking configuration and controlled intercalant content. Our results show that the vertical charge transport in the stacking direction shows a tunneling-dominated mechanism that strongly depends on the molecular structures. Furthermore, we demonstrated a new type of molecule-based vertical transistor in which TaS2 and π-π stacked organic molecules function as the electrical contact and the active channel, respectively. On/off ratios as high as 447 are achieved under electrostatic modulation in ionic liquid, comparable to the current state-of-the-art molecular transistors. Our study provides an ideal platform for probing intrinsic charge transport across π-π stacked conjugated molecules and also a feasible approach for the construction of high-performance molecule-based electronic devices. [ABSTRACT FROM AUTHOR]

In the hydrated title salt, (C10H8NO2)2[SnCl6]·2H2O, the tin(IV) atom is located about a center of inversion. In the crystal structure, the organic cation, the octahedral inorganic anion and the water molecule of crystallization interact through O—H...O, N—H...O and O—H...Cl hydrogen bonds, supplemented by weak π–π stacking between neighboring cations, and C—Cl...π interactions.

The arene‐arene interactions between electron‐rich and deficient aromatics have been less understood. Herein, we focus on a [60]fullerene π‐surface as an electron‐deficient aromatics. Using a 1H signal of H2O@C60 as a magnetic probe, the presence of benzene–fullerene interactions was confirmed. To investigate substituent effects on the noncovalent arene‐fullerene interactions, NMR titration experiments were carried out using an open‐[60]fullerene and a series of substituted benzenes, i. e. PhX (X=NO2, CN, Cl, OMe, H, CH3, and NH2), demonstrating a 1 : 2 stoichiometry with a positive correlation between stabilization energies upon the first association (ΔG1) and Hammet constants (σm). The destabilization of the self‐assembled structure for X=OMe with a σ‐withdrawing nature clearly showed direct through‐space substituent‐π interactions describable by the Wheeler‐Houk model while the second association was suggested to be considerably perturbed by the secondary effects. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Fine‐tuning of the electron‐deficient unit in A‐DA1D‐A typed small‐molecule acceptors (SMAs) plays a crucial role in developing efficient SMAs for organic solar cells (OSCs). Here, we developed a SMA based on benzo[4,5]thieno[2,3‐b]quinoxaline, designated as QW1, as well as three SMAs based on 1‐methylindoline‐2,3‐dione, identified as QW2, QW3, and QW4. Compared with QW2, QW1 displays slightly blue‐shifted absorption spectra and a lower LUMO energy level due to the stronger electron‐withdrawing capability of BTQx in contrast to MDO. On the other hand, the introduction of a bromine atom in QW3 and QW4 causes a blue shift in absorption and a reduction in the LUMO energy level compared to QW2. Density functional theory analysis reveals that QW1 exhibits the best molecular planarity, which endows QW1 with larger electron mobility and tighter molecular stacking. Consequently, PM6:QW1 device affords a better efficiency of 15.63% than those of the devices based on QW2 (14.25%), QW3 (13.21%) and QW4 (15.03%). Moreover, the QW4‐based device yields the highest open‐circuit voltage of 0.933 V, and the PM6:L8‐BO:QW4 ternary device realizes a PCE of 19.03%. Overall, our work demonstrates that regulation of electron‐deficient central units is an effective strategy to improve the photovoltaic performance of the resulting A‐DA1D‐A SMAs. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Fine‐tuning of the electron‐deficient unit in A‐DA1D‐A typed small‐molecule acceptors (SMAs) plays a crucial role in developing efficient SMAs for organic solar cells (OSCs). Here, we developed a SMA based on benzo[4,5]thieno[2,3‐b]quinoxaline, designated as QW1, as well as three SMAs based on 1‐methylindoline‐2,3‐dione, identified as QW2, QW3, and QW4. Compared with QW2, QW1 displays slightly blue‐shifted absorption spectra and a lower LUMO energy level due to the stronger electron‐withdrawing capability of BTQx in contrast to MDO. On the other hand, the introduction of a bromine atom in QW3 and QW4 causes a blue shift in absorption and a reduction in the LUMO energy level compared to QW2. Density functional theory analysis reveals that QW1 exhibits the best molecular planarity, which endows QW1 with larger electron mobility and tighter molecular stacking. Consequently, PM6:QW1 device affords a better efficiency of 15.63% than those of the devices based on QW2 (14.25%), QW3 (13.21%) and QW4 (15.03%). Moreover, the QW4‐based device yields the highest open‐circuit voltage of 0.933 V, and the PM6:L8‐BO:QW4 ternary device realizes a PCE of 19.03%. Overall, our work demonstrates that regulation of electron‐deficient central units is an effective strategy to improve the photovoltaic performance of the resulting A‐DA1D‐A SMAs. [ABSTRACT FROM AUTHOR]

The crystal structure of tetrachloroferrate(III) complex with methylene blue, [Mb]+[FeCl4]− (where [Mb]+ methylthioninium or 3,7-bis(dimethylamino)-phenothiazine-5-ium cation), has been prepared by mechanochemical way and studied by the single crystal X-ray crystallography. The crystal structure of title compound is built from by [FeCl4]− tetrahedral ion and planar [Mb]+ counter ions. The [Mb]+ cation is linked in the 3D network by the C–H···Cl hydrogen bonds and is stacked in an antiparallel fashion with the sulfur atom disposed alternatively on an opposite sides of the stacking. The interplanar distance between two neighboring aromatic cycles is 3.431 Å, and a centroids–centroids distance between thiazine rings is 3.975 Å. Dihedral angle between aromatic rings is 1.6°. Intermolecular short contacts were analyzed by 3D Hirshfeld surfaces method and 2D fingerprint plots. Intermolecular interaction energy between two neighboring Mb+ cation pair was calculated by using of CE-B3LYP/6-31G(d,p) theoretical level. The π···π stacking interactions were found plays an important role in the crystal structure formation of the FeCl3 complex with methylene blue, and calculation by the CrystalExlorer17.5 program indicates that π···π interaction energy between two neighboring methylene blue cations is −33.5 kJ/mol. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Owing to the function of manipulating light absorption distribution, tandem organic solar cells containing multiple sub‐cells exhibit high power conversion efficiencies. However, there is a substantial challenge in precisely controlling the inter‐subcells carrier migration which determines the balance of charge transport across the entire device. The conductivity of "nanowires"‐like conducting channel in interconnecting layer between sub‐cells should be improved which calls for fine engineering on the morphology of polyelectrolyte in interconnecting layer. Here, we develop a simple method to effectively manipulating the domains of conductive components in commercially available polyelectrolyte PEDOT:PSS. The use of poor solvent could effectively modify the configuration of polystyrene sulfonic acid and thus the space for conductive components. Based on our strategy, the insulated shells wrapping conductive domains are thinned and the efficiencies of tandem organic solar cells are improved. We believe our method might provide guidance for the manufacture of tandem organic solar cells. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Owing to the function of manipulating light absorption distribution, tandem organic solar cells containing multiple sub‐cells exhibit high power conversion efficiencies. However, there is a substantial challenge in precisely controlling the inter‐subcells carrier migration which determines the balance of charge transport across the entire device. The conductivity of "nanowires"‐like conducting channel in interconnecting layer between sub‐cells should be improved which calls for fine engineering on the morphology of polyelectrolyte in interconnecting layer. Here, we develop a simple method to effectively manipulating the domains of conductive components in commercially available polyelectrolyte PEDOT:PSS. The use of poor solvent could effectively modify the configuration of polystyrene sulfonic acid and thus the space for conductive components. Based on our strategy, the insulated shells wrapping conductive domains are thinned and the efficiencies of tandem organic solar cells are improved. We believe our method might provide guidance for the manufacture of tandem organic solar cells. [ABSTRACT FROM AUTHOR]

π‐π interactions, serving as a pivotal driving force, hold enduring significance in the realm of drug delivery system development, primarily due to the prevalence of aromatic moieties in a substantial number of clinically relevant pharmaceutical compounds. Herein, we constructed a novel carbon nitride compound called PTCNx, featuring a large π‐conjugated skeleton, and employed it as a carrier for delivering aromatic clinical drugs for the first time. We conducted sequence characterization of their chemical structure, optical properties, and morphology, along with extensive research to analyze their significant enhancement in drug loading capacity. Of particular note was the exceptional loading efficiency of Doxorubicin (DOX) under alkaline conditions, achieving an unexpected 99 % efficacy, significantly surpassing the capabilities of traditional carbon nitrides with limited π‐conjugated systems. Cell tests illustrated that PTCN550 carrier exhibited favorable biocompatibility and low toxicity for normal and tumor cells, showing its potential as a drug carrier. However, PTCN550‐DOX complex effectively inhibited both A549 and CNE‐2Z tumor cells. And it demonstrated more effective anti‐tumor activity for CNE‐2Z than for A549 cells. This study marks a significant milestone, representing the inaugural endeavor to elucidate the improvement in loading capacity through the strategic extension of the π‐conjugated system design paradigm. [ABSTRACT FROM AUTHOR]

In this manuscript, the potential utility of 6CF macrocyclic oligofuran is theoretically investigated to create novel nanotubes. The energetic, electronic, structural and topological properties of π-stacked systems are examined at B3LYP/6-31 + G(d), wB97XD/6-31 + G(d) and M06-2X/6-31 + G(d) levels of theory. The findings indicate that the self-assembly of 6CF macrocyclic oligofurans can be considered to create organic nanotubes through π–π stacking. The strength and nature of π-π interactions are examined using the atoms in molecules (AIM) approach. Meaningful relationships are obtained between stability, electronic properties and the number of stacked π-conjugated macrocyclic oligofurans. The stability and polarisability of π-stacked systems are amplified by increasing number of macrocycles. Reverse behaviours are found for the values of band gap, electronic chemical potential and first ionisation energy. [ABSTRACT FROM AUTHOR]

Two new copper dimers, namely, bis(dimethyl sulfoxide)tetrakis(μ-pyrene-1-carboxylato)dicopper(Cu—Cu), [Cu2(C17H9O2)4(C2H6OS)2] or [Cu2(pyr-COO−)4(DMSO)2] (1), and bis(dimethylformamide)tetrakis(μ-pyrene-1-carboxylato)dicopper(Cu—Cu), [Cu2(C17H9O2)4(C3H7NO)2] or [Cu2(pyr-COO−)4(DMF)2] (2) (pyr = pyrene), were synthesized from the reaction of pyrene-1-carboxylic acid, copper(II) nitrate and triethylamine from solvents DMSO and DMF, respectively. While 1 crystallized in the space group P\overline{1}, the crystal structure of 2 is in space group P21/n. The Cu atoms have octahedral geometries, with four oxygen atoms from carboxylate pyrene ligands occupying the equatorial positions, a solvent molecule coordinating at one of the axial positions, and a Cu...Cu contact in the opposite position. The packing in the crystal structures exhibits π–π stacking interactions and short contacts through the solvent molecules. The Hirshfeld surfaces and two-dimensional fingerprint plots were generated for both compounds to better understand the intermolecular interactions and the contribution of heteroatoms from the solvent ligands to the crystal packing. In addition, a Cu2+/Cu1+ quasi-reversible redox process was identified for compound 2 using cyclic voltammetry that accounts for a diffusion-controlled electron-donation process to the Cu dimer.

Mechanically deformable polymeric semiconductors are a key material for fabricating flexible organic thin‐film transistors (FOTFTs)—the building block of electronic circuits and wearable electronic devices. However, for many π‐conjugated polymers achieving mechanical deformability and efficient charge transport remains challenging. Here the effects of polymer backbone bending stiffness and film microstructure on mechanical flexibility and charge transport are investigated via experimental and computational methods for a series of electron‐transporting naphthalene diimide (NDI) polymers having differing extents of π‐conjugation. The results show that replacing increasing amounts of the π‐conjugated comonomer dithienylvinylene (TVT) with the π‐nonconjugated comonomer dithienylethane (TET) in the backbone of the fully π‐conjugated polymeric semiconductor, PNDI‐TVT100 (yielding polymeric series PNDI‐TVTx, 100 ≥ x ≥ 0), lowers backbone rigidity, degree of texturing, and π–π stacking interactions between NDI moieties. Importantly, this comonomer substitution increases the mechanical robustness of PNDI‐TVTx while retaining efficient charge transport. Thus, reducing the TVT content of PNDI‐TVTx suppresses film crack formation and dramatically stabilizes the field‐effect electron mobility upon bending (e.g., 2 mm over 2000 bending cycles). This work provides a route to tune π–π stacking in π‐conjugated polymers while simultaneously promoting mechanical flexibility and retaining good carrier mobility in FOTFTs. [ABSTRACT FROM AUTHOR]

In the emerging aqueous zinc ion batteries (AZIBs), proton (H+) with the smallest molar mass and fast (de)coordination kinetics is considered as the most ideal charge carrier compared with Zn2+ counterpart, however, searching for new hosting materials for H+ storage is still at its infancy. Herein, redox‐active hydrogen‐bonded organic frameworks (HOFs) assembled from diaminotriazine moiety decorated hexaazatrinnphthalene (HOF‐HATN) are for the first time developed as the stable cathode hosting material for boosting H+ storage in AZIBs. The unique integration of hydrogen‐bonding networks and strong π‐π stacking endow it rapid Grotthuss proton conduction, stable supramolecular structure and inclined H+ storage. As a consequence, HOF‐HATN displays a high capacity (320 mAh g−1 at 0.05 A g−1) and robust cyclability of (>10000 cycles at 5 A g−1) based on three‐step cation coordination storage. These findings get insight into the proton transport and storage behavior in HOFs and provide the molecular engineering strategy for constructing well‐defined cathode hosting materials for rechargeable aqueous batteries. [ABSTRACT FROM AUTHOR]

In the title complex, [Ru(C10H8N2)2(C6H6N2O)(H2O)](CF3SO3)2, the central RuII atom is sixfold coordinated by two bidentate 2,2′-bipyridine, an isonicotinamide ligand, and a water molecule in a distorted octahedral environment with trifluoromethanesulfonate ions completing the outer coordination sphere of the complex. Hydrogen bonding involving the water molecule and weak π–π stacking interactions between the pyridyl rings in adjacent molecules contribute to the alignment of the complexes in columns parallel to the c axis.

π–π stacking are omnipresent interactions, crucial in many areas of chemistry, and often studied using quantum chemical methods. Here, we report a simple and computationally efficient method of estimating the binding energies of stacked polycyclic aromatic hydrocarbons based on steered molecular dynamics. This method leverages the force field parameters for accurate calculation. The presented results show good agreement with those obtained through DFT at the ωB97X-D3/cc-pVQZ level of theory. It is demonstrated that this force field-driven SMD method can be applied to other aromatic molecules, allowing insight into the complexity of the stacking interactions and, more importantly, reporting π–π stacking energy values with reasonable precision.

Due to the combination of organic and inorganic advantages, organic@inorganic hybrid materials have important applications in drug-loading, water-treatment and other fields. Rosin @ apatite (AP) hybrid materials with various morphologies were designed and obtained by in situ reaction using two novel rosin-based phosphoester surfactants as organic phosphorus sources. The hybrid materials combined multi-ring, multi-electron groups of natural rosin diterpene and strong physical adsorption properties of apatite. Block and sheet rosin @ AP hybrid materials were prepared by sol–gel method with mild reaction conditions. The materials have excellent adsorption capacity of phenol (9.2 mg g ^−1 ) and loading capacity (492 mg g ^−1 ) of adriamycin (DOX) induced by π–π stacking interaction with rosin bases. The content of rosin based organic materials in hybrid materials is as high as 47.5% by thermogravimetric analysis. The formation mechanism of hybrid materials was speculated in detail.

• NNH stabilizes with π-stacking and H-bonds. • Spectroscopy and DFT reveal NNH behaviors. • NNH partially dissociates in protic solvents. • Dimer D-1 forms by antiparallel stacking. • Results validate stable NNH dimer structures. π-π Stacking is crucial for stabilizing molecular structures and facilitating interactions in biological systems and chemical processes. The presence of electron-withdrawing and electron-donating substituents, particularly the hydroxyl group, significantly influences the energetics and energetically favorable configurations of π-stacked complexes. In this study, we utilized UV–Vis absorption and resonance Raman spectroscopies, alongside density functional theory (DFT) calculations, to investigate the competition between dissociation and self-aggregation of 4-nitro-1-naphthol (NNH) in various polar solvents. Our results demonstrate the self-aggregation of NNH in polar solvents and identify the most likely dimer configuration, which is antiparallel π-stacked and stabilized by hydrogen bonds between hydroxyl and nitro groups. Given its broad applications in mass spectrometry, environmental remediation, and aerosol tracking, a comprehensive understanding of the molecular interactions and structural properties of NNH is essential for its effective use in various scientific fields. [ABSTRACT FROM AUTHOR]

Having unique structural characteristics of biochar contributes great potential in photocatalysis, the preparation process complexity is still a great challenge for biochar-based photocatalysts. Based on this, this study proposes a new, simple, efficient, and flexible approach to preparing biochar-based photocatalysts by perylene diimide (GPC/PDI). The results showed that the hybridization between GPC and PDI was achieved by π-π stacking, which was reduced with increasing pyrolysis temperature, increased first and then decreased with increasing PDI content, and improved with enhanced solvent polarity. When the pyrolysis temperature was 400 °C, the PDI addition was 0.05 mg, and the reaction solvent was water, the degradation of 200 mg/L rhodamine B (RhB) by GPC 400 /PDI 0.5 was 94%, and the reaction rate constant was 10 and 4 times higher than GPC 400 and PDI, which were also effective in simulating actual wastewater treatment. This was attributed to the efficient electron-hole separation and migration along the π-π stacking direction due to the hybridization of GPC and PDI, which in turn reacts to produce reactive oxygen species ( 1 O 2 , •O 2 - , •OH), facilitating the photocatalytic degradation process., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

This work conducts a comprehensive theoretical study on the non-covalent complexation between cyclocarbons and C 60 fullerene for the first time. The binding energy between cyclocarbons and C 60 fullerene is significantly stronger than that between two C 18 or two C 60 fullerenes, indicating a particularly strong affinity. The cyclocarbons and C 60 fullerene can spontaneously assemble into complexes in the gas phase at room temperature, and the hydrophobic effect caused by the solvent environment can promote this binding. The binding strength with C 60 fullerene increases almost linearly with the increase of cyclocarbon size, and the C 34 @C 60 dimer exhibits a perfect nano-Saturn structure. As the ring size increases, the angle between the two cyclocarbons of the 2 : 1 trimers formed by cyclocarbons and C 60 fullerene gradually decreases. In C 60 @2 C 34 trimer, the fullerene is symmetrically surrounded by two cyclocarbons. The results on the trimers formed by cyclocarbon and C 60 fullerenes in a 1 : 2 ratio showed when the cyclocarbon sandwiched between two fullerenes is not quite large, the trimers exhibit an ideal dumbbell-like structure, and the presence of the first fullerene has a significant synergistic effect on the binding of the second one. The cyclocarbon greatly promotes the dimerization of fullerenes, which acted as a "molecular glue"., (© 2024 Wiley-VCH GmbH.)

π frameworks, defined as a type of porous supramolecular materials weaved from conjugated molecular units by π-π stacking interactions, provide a new direction in photocatalysis. However, such examples are rarely reported. Herein, we report a supramolecular-nanocage-based π framework constructed from a photoactive Cu(I) complex unit. Structurally, 24 Cu(I) complex units stack together through π-π stacking interactions, forming a truncated octahedral nanocage with sodalite topology. The inner diameter of the nanocage is 2.8 nm. By sharing four open faces, each nanocage connects with four equivalent ones, forming a 3D porous π framework (π-2). π-2 shows good thermal and chemical stability, which can adsorb CO2, iodine, and methyl orange molecules. More importantly, π-2 can serve as a photocatalyst for hydrogen evolution reaction. With ultrafine Pt subnanometer particles (0.9±0.1 nm) incorporated into the nanocages as a co-catalyst, the hydrogen evolution rate reaches a record-high value of 517551 μmol/gPt/h in the absence of any additional photosensitizers. The high photocatalytic activity can be ascribed to the ultrafine size of the Pt particles, as well as the fast electron transfer from π-2 to the highly active Pt upon illumination. π-2 represents the unique stable supramolecular-cage-based π framework with excellent photocatalytic activity., (© 2024 Wiley‐VCH GmbH.)

In the hydrated title salt, (C 10 H 8 NO 2 ) 2 [SnCl 6 ]·2H 2 O, the tin(IV) atom is located about a center of inversion. In the crystal structure, the organic cation, the octa-hedral inorganic anion and the water mol-ecule of crystallization inter-act through O-H⋯O, N-H⋯O and O-H⋯Cl hydrogen bonds, supplemented by weak π-π stacking between neighboring cations, and C-Cl⋯π inter-actions., (© Benhamada et al. 2024.)

The efficiency of photoelectrocatalysis is fundamentally dependent on the sufficient absorption of light and efficient utilisation of photogenerated carriers, but is largely limited by the reactivity from the inefficient charge transfer and surface sites of the catalyst. In this study, π-π stacking of polar small molecules on aromatic ring-rich polyaniline (PANI) was carried out to improve its photoelectrocatalytic splitting of water for hydrogen production. Detailed photoelectrochemical experiments and density-functional theory (DFT) calculations show that small molecules of p-aminobenzoic acid (PABA) and PANI have the best π-π stacking (compared to p-toluenesulfonic acid (PTA)), which promotes the separation of carriers on the PANI surface. In addition, the polar effect of the small molecules also improves the reactivity of the PANI surface and also reduces the potential barrier for H2 evolution. The current density of PANI-PABA reached -0.12 mA/cm2 (1.23 V vs. RHE) 2.53 times higher than that of pure PANI in linear voltammetric scanning tests under light. This strategy of introducing polar small molecules into organocatalysts via π-π stacking will provide new ideas for the preparation of efficient organic photoelectrocatalysis., (© 2024 Wiley‐VCH GmbH.)

It is an important research topic to construct microphase separation in anion exchange membranes (AEMs). The integration of rigid anthracene units into the main chains to form poly(anthracene- co - p -terphenyl piperidinium) AEMs is a new method by using π-π stacking to regulate microphase separation and construct ion transport channels in membranes. In this study, anthracene units were introduced for the first time to prepare AEMs with different anthracene contents. It is found that the introduction of rigid anthracene units into the backbone leads to an increase in the fractional free volume (FFV) of the membranes and a decrease in the ion conductive resistance. Moreover, the existence of long flexible di-piperidinium side chain helps to adjust the rigidity of the AEMs and enhances the mechanical properties of the membrane. The ionic conductivity of PA10TP-DMP is 153.8 mS cm−1 (80 °C). In the meanwhile, the conductivity retention of 91.7 % was observed after the alkaline resistance test (80 °C, 2 M NaOH) for 1200 h. In addition, the PA10TP-DMP based H 2 –O 2 single cell has a peak power density of 840.3 mW cm−2 and a high durability after 100 h test. [Display omitted] • Poly(anthracene- co - p -terphenyl piperidinium) AEMs were prepared by introducing anthracene units. • The presence of rigid anthracene units increases the free volume and π-π stacking in the membrane. • The introduction of anthracene segment promotes microphase separation to obtain high conductivity. • The highest power density reaches up to 840.3 mW cm−2 in H 2 –O 2. [ABSTRACT FROM AUTHOR]

Comprehensive Summary The morphology of the active layer plays a crucial role in the performance of organic photovoltaics. Although volatile additives are commonly used to manipulate the morphology, their mechanism of action remains poorly understood. In this study, we conducted a systematic exploration of the mechanism of the traditional volatile additive 1‐CN in film formation kinetics of typical PM6:Y6 system. We found that 1‐CN induces a secondary aggregation effect, improving film morphology and promoting face‐on crystalline orientation. Through elucidating its impact on exciton dynamics, we established a link between morphology optimization and increased exciton diffusion length and accelerated charge separation. Our findings unveil the unique mechanism of action of volatile additive, providing a new perspective for improving the morphology and enhancing the performance of organic photovoltaic devices. [ABSTRACT FROM AUTHOR]

[Display omitted] • Ru(II) and Ir(III) complexes with C−N cyclometalated 2 H -indazole ligands were examined as anti-cancer agents. • Molecular dynamic simulations were employed to investigate their inhibition mechanism. • Focussed on their ability to disrupt DNA structure by inserting themselves between adenine bases through π-π stacking. • Evaluated photophysical property. A series of Ru(II) and Ir(III) complexes with C−N cyclometalated 2 H -indazole ligands were examined for their potential as anti-cancer agents. Molecular dynamic simulations were employed to investigate their inhibition mechanism, focusing on their ability to disrupt DNA structure by inserting themselves between adenine bases through π-π stacking. Initially, diverse electronic structure calculations were performed using different density functional methods and basis sets to determine the optimal method for these metal complexes. Subsequent photophysical investigations were carried out employing the selected method, explored changes upon light-induced excitation to various excited states. The findings unveiled the transfer of charge from metal-to-ligand that further underscored the significant impact of photophysical property variations on their inhibition potential. [ABSTRACT FROM AUTHOR]

Mechanical properties are essential for polyester materials due to their widespread applications as fibers, films, and engineering accessories. The copolymerization strategy has been developed to enhance polyester properties, but facile-synthesized new materials are still under discovery. In this work, we designed a series of terminal functioned polyesters, for introducing plasticization effects and π-π stacking interactions. The fabrication process can be one-pot achieved via melting polycondensation method. The prepared modified polyesters exhibit significantly improved elongation of break (560%), which is 104% improved compared with pristine poly(ethylene terephthalate). Meanwhile, the maximum toughness reaches 206.1 MJ/m3. The thermal properties, viscoelastic properties, crystallinity properties, and fracture morphologies of the as-prepared polyesters are investigated as well. Results show that great elongation of break, higher crystallinity, and good processability are achieved simultaneously. This work provides a one-pot fabricated terminal functioned polyester with advanced tensile properties, expanding its potential application as engineering materials. [Display omitted] • Polyester has been reinforced after furoic acid modification, resulting in advanced comprehensive tensile properties. • The preparation is one-pot achieved by the green method of bulk polymerization. • The reinforcement principles of plasticization effects and π-π stacking interactions are studied in detail. [ABSTRACT FROM AUTHOR]

• An AIE active anthracene-based Schiff base probe ' AP' is firstly reported as Cu2+ sensor. • AP has negligible interfering effect on Cu2+ detection with nanomolar LOD. • AP - AP * in AIE and AP − Cu2+ − AP * excimer formation is established from UV/PL, DFT and 1H NMR titration debriefings. • Crystalline and nanostructural features of AIE and sensors are authorized by PXRD, SEM, TEM and DLS studies. • Proposed method is validated by cellular imaging and real water recovery interrogations. An aggregation induced emission (AIE) active anthracene-based Schiff base probe "(2-((anthracen-9-ylmethylene) amino) phenol); AP " was synthesized via one-pot reaction and utilized in "turn-on" detection of Cu2+ ions. Ultraviolet–visible and photoluminescence (UV–vis/PL) interrogations confirm the AIE between 0 and 99 % water fraction (f w) and high selectivity of AP to Cu2+. PL studies establish the linear regression of Cu2+ between 0 and 24 µM with a detection limit (LOD) of 53.2 nM. The Job plot and high-resolution mass (HR-mass) data affirm 2:1 stoichiometry and the association constant (K a) value appraised as 1.88 × 10−4 M−2. Time-resolved photoluminescence (TRPL) studies reveal decay kinetics of AIE, Cu2+ sensors and complex's reversibility. Moreover, 1H NMR titration and density functional theory (DFT) investigations identify the binding mode, π-π stacking in AIE, AP − Cu2+ − AP * excimer formation, band gap variations and involvement of photoinduced electron transfer (PET) and chelation enhanced fluorescence (CHEF) mechanism. Crystallinity and nanostructural variations of AIE and Cu2+ sensors are investigated by using powder-X-ray diffraction (PXRD), scanning electron microscope (SEM), transmission electron microscope (TEM), and dynamic light scattering (DLS). AIE and Cu2+ sensory method are validated by MDA-MB-231 cellular imaging studies. Finally, real water-based titrations show nanomolar LODs and recoveries > 97 % with RSDs < 3.5 %. [ABSTRACT FROM AUTHOR]

Mixed matrix membranes (MMMs) combine the advantages of polymers and inorganic materials and demonstrate higher gas permeability than polymeric membranes, which, however, face the challenge of incompatible interface ascribed to the intrinsically different nature of the polymer and inorganic phase. To overcome this hurdle, herein, co-polyimide (6FBDA) was designed with carboxylic side groups to enhance the interfacial compatibility with amino-functionalized MOF(ZIF-8-NH 2) via intensive π-π stacking and hydrogen bonds. The imidazole units in 6FBDA resemble ZIF-8-NH 2 ligands and promote π-π stacking of polymer and MOF while the carboxylic moieties establish hydrogen bonds with the amino ligands of ZIF-8-NH 2 , significantly improving the interfacial compatibility of polymer and MOF. The defect-free MMMs with 50 wt% MOF loading demonstrate a CO 2 and H 2 permeability of 80.8 Barrer and 127.5 Barrer, respectively, with a CO 2 /CH 4 and H 2 /CH 4 selectivity of 89.4 and 141.7, respectively, exceeding 2008 Robeson upper bounds. The experimental concept of this work opens a door for fabricating molecularly selective gas separation membranes with prospects for energy-efficient CO 2 capture and hydrogen separations. [Display omitted] • MMMs were fabricated by embedding amino-functionalized ZIF-8-NH 2 in a co-polyimide 6FBDA with carboxylic side groups. • The π-π stacking and hydrogen bonds between ZIF-8-NH 2 and polymer improve the interfacial compatibility. • Defect-free MMMs with a ZIF-8-NH 2 loading up to 50 wt% were achieved due to the intimate interaction of ZIF-8-NH 2 and polymer. • ZIF-8-NH 2 /6FBDA MMMs have high CO 2 /CH 4 and H 2 /CH 4 separation performance and exceed the Robeson upper bounds. [ABSTRACT FROM AUTHOR]

Organic frameworks-based batteries with excellent physicochemical stability and long-term high capacity will definitely reduce the cost, carbon emissions, and metal consumption and contamination. Here, an ultra-stable and ultra-thin perylene-dicyandiamide-based hydrogen organic framework (HOF) nanosheet (P-DCD) of ≈3.5 nm in thickness is developed. When applied in the cathode, the P-DCD exhibits exceptional long-term capacity retention for alkali-ion batteries (AIBs). Strikingly, for lithium-ion batteries (LIBs), at current of 2 A g -1 , the large reversible capacity of 108 mA h g -1 shows no attenuation within 5 000 cycles. For sodium-ion batteries (SIBs), the related capacity retains 91.7% within 10 000 cycles compared to the initial state, significantly much more stable than conventional organic materials reported previously. Mechanism studies through ex situ and in situ experiments and theoretical density functional theory (DFT) calculations reveal that the impressive long-term performance retention originates from the large electron delocalization, fast ion diffusion, and physicochemical stability within the ultra-thin 2D P-DCD, featuring π-π and hydrogen bonding stacking, nitrogen-rich units, and low impedance. The advantageous features demonstrate that rationally designed stable and effective organic frameworks pave the way to utilizing complete organic materials for developing next-generation low-cost and highly stable energy storage batteries., (© 2023 Wiley‐VCH GmbH.)

In the title complex, [Ru(C 10 H 8 N 2 ) 2 (C 6 H 6 N 2 O)(H 2 O)](CF 3 SO 3 ) 2 , the central Ru II atom is sixfold coordinated by two bidentate 2,2'-bi-pyridine, an isonic-otinamide ligand, and a water mol-ecule in a distorted octa-hedral environment with tri-fluoro-methane-sulfonate ions completing the outer coordination sphere of the complex. Hydrogen bonding involving the water mol-ecule and weak π-π stacking inter-actions between the pyridyl rings in adjacent mol-ecules contribute to the alignment of the complexes in columns parallel to the c axis., (© Faubert et al. 2024.)

Tight oil extraction and offshore oil spills generate large amounts of oil–water emulsions, causing serious soil and marine pollution. In such oil–water emulsions, the resin molecules are bound by π–π stacking and bind to interfacial water molecules via hydrogen bonds, which impede the aggregation between water droplets and thereby the separation of the emulsion. In this study, strongly electronegative oxygen atoms (in ethylene oxide, propylene oxide, esters, and hydroxyl groups) were introduced through poly(propylene glycol)-block-polyether and esterification with acrylic acid to attract negative charges in order to form electron-rich regions and enhance interfacial hydrogen bond recombination. The potential distribution in the demulsifier molecules and their space occupancy were regulated by the polymerization reaction to destroy the π–π stacking interaction between resin molecules. The results show that the binding energies (binding free energy and hydrogen bonding energy) of oxygen-containing demulsifier molecules with water molecules were higher than those of resin molecules with water molecules, resulting in the fission of the hydrogen bonds between resin and water molecules. The introduction of demulsifier molecules that occupied large interfacial space reduced the binding energy between resin molecules from −2176.06 to −110.00 kJ·mol−1. Noteworthy, the binding energy between demulsifier molecules and resin molecules was −1076.36 kJ·mol−1 lower than that between resin molecules (−110.00 kJ·mol−1), indicating the adsorption of the surrounding interfacial resin molecules by the demulsifier molecules and destruction of the π–π stacking between them, thus favoring the collapse of the interfacial structure of the oil–water emulsion and achieving its separation. This study provides important theoretical support for the treatment of oil-contaminated soil and offshore oil spill pollution. [Display omitted] • Introducing Strongly electronegative O atoms enhance electron offset. • Electron offset enhances interfacial water molecules hydrogen bond recombination. • Hydrogen bond recombination destroys resin interfacial adsorption. • High space occupancy destroys π-π stacking of resin molecules. • Demulsifier-resin adsorption enhances water molecular mass transfer. [ABSTRACT FROM AUTHOR]

In the emerging aqueous zinc ion batteries (AZIBs), proton (H + ) with the smallest molar mass and fast (de)coordination kinetics is considered as the most ideal charge carrier compared with Zn 2+ counterpart, however, searching for new hosting materials for H + storage is still at its infancy. Herein, redox-active hydrogen-bonded organic frameworks (HOFs) assembled from diaminotriazine moiety decorated hexaazatrinnphthalene (HOF-HATN) are for the first time developed as the stable cathode hosting material for boosting H + storage in AZIBs. The unique integration of hydrogen-bonding networks and strong π-π stacking endow it rapid Grotthuss proton conduction, stable supramolecular structure and inclined H + storage. As a consequence, HOF-HATN displays a high capacity (320 mAh g -1 at 0.05 A g -1 ) and robust cyclability of (>10000 cycles at 5 A g -1 ) based on three-step cation coordination storage. These findings get insight into the proton transport and storage behavior in HOFs and provide the molecular engineering strategy for constructing well-defined cathode hosting materials for rechargeable aqueous batteries., (© 2023 Wiley-VCH GmbH.)

Two new copper dimers, namely, bis-(dimethyl sulfoxide)-tetra-kis-(μ-pyrene-1-carboxyl-ato)dicopper( Cu - Cu ), [Cu 2 (C 17 H 9 O 2 ) 4 (C 2 H 6 OS) 2 ] or [Cu 2 (pyr-COO - ) 4 (DMSO) 2 ] ( 1 ), and bis-(di-methyl-formamide)-tetra-kis-(μ-pyrene-1-carboxyl-ato)dicopper( Cu - Cu ), [Cu 2 (C 17 H 9 O 2 ) 4 (C 3 H 7 NO) 2 ] or [Cu 2 (pyr-COO - ) 4 (DMF) 2 ] ( 2 ) (pyr = pyrene), were synthesized from the reaction of pyrene-1-carb-oxy-lic acid, copper(II) nitrate and tri-ethyl-amine from solvents DMSO and DMF, respectively. While 1 crystallized in the space group P , the crystal structure of 2 is in space group P 2 1 / n . The Cu atoms have octa-hedral geometries, with four oxygen atoms from carboxyl-ate pyrene ligands occupying the equatorial positions, a solvent mol-ecule coordinating at one of the axial positions, and a Cu⋯Cu contact in the opposite position. The packing in the crystal structures exhibits π-π stacking inter-actions and short contacts through the solvent mol-ecules. The Hirshfeld surfaces and two-dimensional fingerprint plots were generated for both compounds to better understand the inter-molecular inter-actions and the contribution of heteroatoms from the solvent ligands to the crystal packing. In addition, a Cu 2+ /Cu 1+ quasi-reversible redox process was identified for compound 2 using cyclic voltammetry that accounts for a diffusion-controlled electron-donation process to the Cu dimer., (© Nogué-Guzmán et al. 2024.)