Search

[Image: see text]

[Image: see text]

[Image: see text]

[Image: see text]

[Image: see text]

The Front Cover shows the interfacial selectivity of second harmonic generation at the water‐vacuum interface, which is targeted in this work. In more details, the molecular first hyperpolarizability responses have been calculated by combining classical molecular dynamics and quantum chemistry simulations, and our model was able to distinguish between the bulk and the interfacial contributions. More information can be found in the Research Article by Tárcius N. Ramos et al.[Image: see text]

[Image: see text]

[Image: see text]

[Image: see text]

The Cover Picture shows the conversion of acrylic acid and n‐butanol into butyl acrylate through an engine of Novozym 435, in which the powering piston CalB (Candida antarctica lipase B) is supported by the newly developed GMIM‐I (glucosyl‐methyl‐imidazolium iodide). The authors acknowledge Dr. Johanna Meyer (University of Hannover) for the creation of the cover image. More information can be found in the Research Article by S. Jopp et al. (DOI: 10.1002/chem.202200135).[Image: see text]

The Front Cover shows two structures of triptycenes. In each of these molecules all three aromatic rings are different with the rigid structure of the molecules making them chiral. The two sp(3)‐carbons shown in red and green are the stereocenters with defined configuration. These molecules contain the crucial iodine functionality which are utilised to generate hypervalent iodine(III)‐catalysts in situ. The authors acknowledge Dr. Yu Wang for the creation of the cover image. More information can be found in the Research Article by Nasim Khan et al.[Image: see text]

The Front Cover shows a core‐substituted naphthalene diimide with dimethylamine (DDPT) groups which has been used as a reversible acid‐base sensor. The color‐changing tides of the sea represent the acid‐base‐mediated colorimetric changes the DDPT probe exhibits, switching from blue to violet. DDPT could be an efficient alternative to overcome the irreversibility of commonly used pH paper, as it also works when immobilized on paper. More information can be found in the Research Article Vishal G. More et al.[Image: see text]

We report the synthesis and characterization of a fullerene‐steroid hybrid that contains H2@C60 and a dehydroepiandrosterone moiety synthesized by a cyclopropanation reaction with 76 % yield. Theoretical calculations at the DFT‐D3(BJ)/PBE 6‐311G(d,p) level predict the most stable conformation and that the saturation of a double bond is the main factor causing the upfield shielding of the signal appearing at −3.13 ppm, which corresponds to the H2 located inside the fullerene cage. Relevant stereoelectronic parameters were also investigated and reinforce the idea that electronic interactions must be considered to develop studies on chemical‐biological interactions. A molecular docking simulation predicted that the binding energy values for the protease‐hybrid complexes were −9.9 kcal/mol and −13.5 kcal/mol for PLpro and 3CLpro respectively, indicating the potential use of the synthesized steroid‐H2@C60 as anti‐SARS‐Cov‐2 agent., Financial support by the Ministerio de Economía y Competitividad (MINECO) of Spain (project CTQ2017‐83531‐R), PNCB of MES, Cuba (P223LH‐001‐059), and Yachay Tech. internal Project Theoretical and Morphological studies are acknowledged.

[Image: see text]

The Front Cover shows the Dy(2)Ni(2)‐molecular magnet being excited with a UV/Vis laser pulse, together with its time‐resolved spectrum after the pulse. The comparison of the theoretical and the experimental spectra together with both the observed and the calculated relaxation times provides evidence on: the intermediate states participating in the laser‐induced dynamics, the partial metal‐to‐oxygen charge‐transfer excitations, and the order of magnitude of the coupling of the molecular magnet to the thermal bath of the environment. More information can be found in the Full Paper by Stefan Sold et al.[Image: see text]

One of the most common phenol‐formaldehyde cyclic oligomers from hydroxyalkylation reactions that exhibit supramolecular chemistry are calixarenes. These macrocyclic compounds are qualified to act as synthetic catalysts due to their specific features including being able to form host‐guest complexes, having unique structural scaffolds and their relative ease of chemical modifications with a variety of functions on their upper rim and lower rim. Here, a functional magnetic nanocatalyst was designed and synthesized by using a synthetic amino‐functionalized calix[4]arene. Its catalytic activity was evaluated in a one‐pot synthesis of 2‐amino‐4H‐chromene derivatives. Besides, this novel magnetic nanocatalyst was characterized by spectroscopic and analytical techniques such as FT‐IR, EDX, FE‐SEM, TEM VSM, XRD analysis.

The Front Cover shows the comparison of circularly polarized luminescence (CPL) properties of square planar platinum(II) complexes with different coordination geometries. Computational studies have revealed that the distortion of the coordination geometry is key to enhancement of the chiroptical responses of these compounds. More information can be found in the Research Article by Masahiro Ikeshita et al.[Image: see text]

Happy Birthday, ChemistryOpen! The front cover sets the stage for a year of celebration as ChemistryOpen, the first society‐owned Gold Open Acces title in chemistry, has been launched 10 years ago. A small selection of cover images, past and present, and a “Thank You!” note highlight that this was only possible due to the steady and wonderful support of our authors. Step into the 1(st) anniversary issue – we are Open for Publishing! More information on 10 years of ChemistryOpen can be found in the Editorial by Editor in Chief Francesca Novara.[Image: see text]

The Cover Feature shows the functions of protein coding PARP10 gene in multiple processes, including DNA repair, signaling and innate immunity. Moreover, the PARP10 gene is amplified in certain solid tumors. The exogenous expression of PARP10 can induce apoptosis, an assay that has been used to screen for small molecule PARP10 inhibitors. More information can be found in the Full Paper by Patricia Korn et al.[Image: see text]

The Cover Feature shows the conversion of furfuryl alcohol, which can be obtained from biomass, to 1,2‐pentanediol. 1,2‐Pentanediol is used as an antimicrobial agent and as a moisturizing ingredient in cosmetics. We found that hydrogenolysis of furfuryl alcohol over Ru/MgO at 463 K in water afforded 1,2‐pentanediol with 42% selectivity. More information can be found in the Full Paper by Aritomo Yamaguchi et al.[Image: see text]

The Front Cover shows the studied process of releasing the hydrogen stored in coinage metals hydrides. The possibility of reversibly storing hydrogen using these metallic compounds as reactants to produce H(2) gas and metallic dimers has been investigated. Computational studies have been carried out to investigate these processes, as shown in the concept art by the Schrödinger equation. It was found that the formation and release of H(2) is energetically favorable. More information can be found in the Full Paper by Iñigo Iribarren et al. [Image: see text]

The Front Cover shows the key message of our work, that is, the covalency of the chalcogen bonds, in an elegantly simple and attractive manner. To that end, the chalcogen bonds are represented by schematic 3D structures of the bond donor D(2)Ch and the bond acceptor A(‐), and their attractive interaction in green. Then, a colorful molecular orbital (MO) diagram where the HOMO‐LUMO mixing is represented by the mixing of red (HOMO) and blue (LUMO) into purple (MO) is represented. More information can be found in the Full Paper by Satoko Hayashi et al..[Image: see text]

The Front Cover is inspired by the diversity in the ocean also in cyberspace. In the present research, we can synthesize diverse heterocyclic molecules having a trifluoromethyl group in a single step by changing the N‐substitution. You can see more variations of trifluoromethyl heterocycles in several papers by our group. More information can be found in the Communication by Hiroto Uno et al.[Image: see text]

The Front Cover shows the key message of our work, that is, the covalency of the chalcogen bonds, in an elegantly simple and attractive manner. To that end, the chalcogen bonds are represented by schematic 3D structures of the bond donor D(2)Ch and the bond acceptor A(–), and their attractive interaction in green. Then, a colorful molecular orbital (MO) diagram where the HOMO–LUMO mixing is represented by the mixing of red (HOMO) and blue (LUMO) into purple (MO) is presented. More information can be found in the Full Paper by Lucas de Azevedo Santos et al. [Image: see text]

The Cover Feature shows the correlation between the stability and reactivity of ionic liquids (ILs). Undercutting the maximum operating temperature (MOT) the IL initially is protected. Reaching the MOT, reactive species can be formed by thermal decomposition and functionality of the IL changes. Thus IL, actually used as a solvent, can become reactants. A current case study shows, that, exceeding the calculated MOT, reactive decomposition products of [C(4)C(1)im]BF(4) lead to the reduction of the oxide precursor SeO(2) and the formation of red amorphous selenium. Analyzing the gaseous species formed during the reaction, the reaction mechanism can be deduced similar to Riley oxidation. Thereby, but‐1‐ene, reacts with SeO(2) to Se, H(2)O, and but‐3‐en‐2‐one. Concluding, the suitability of the single‐source oxide precursor Bi(2)Se(3)O(9) for the synthesis of Bi(2)Se(3) is proven. More information can be found in the Full Paper by Monika Knorr et al.[Image: see text]

The Front Cover shows the crystal structures of protonated γ‐butyrolactone ([(CH(2))(3)OCOH][AsF(6)]) and γ‐butyrolactam ([(CH(2))(3)NHCOH][AsF(6)]). Both salts were synthesized by reacting the neutral compounds in the superacidic system HF/AsF(5) at low temperature. Interestingly, the X‐ray structure analyses revealed not only structural parameters of the salts, but also the existent of C⋅⋅⋅F contacts in both species. Quantum chemical calculations were performed to investigate the nature of these contacts. More information can be found in the Full Paper by Stefanie Beck et al.[Image: see text]

Specific S477N, N501Y, K417N, K417T, E484K mutations in the receptor binding domain (RBD) of the spike protein in the wild type SARS‐COV‐2 virus have resulted, among others, in the following variants: B.1.160 (20A or EU2, first reported in continental Europe), B1.1.7 (α or 20I501Y.V1, first reported in the United Kingdom), B.1.351 (β or 20H/501Y.V2, first reported in South Africa), B.1.1.28.1 (γ or P.1 or 20J/501Y.V3, first reported in Brazil), and B.1.1.28.2 (ζ, or P.2 or 20B/S484K, also first reported in Brazil). From the analysis of a set of bonding descriptors firmly rooted in the formalism of quantum mechanics, including Natural Bond Orbitals (NBO), Quantum Theory of Atoms In Molecules (QTAIM) and highly correlated energies within the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO‐CCSD(T)), and from a set of computed electronic spectral patterns with environmental effects, we show that the new variants improve their ability to recognize available sites to either hydrogen bond or to form salt bridges with residues in the ACE2 receptor of the host cells. This results in significantly improved initial virus⋅⋅⋅cell molecular recognition and attachment at the microscopic level, which trigger the infectious cycle., New SARS‐COV‐2 variants improve their ability to recognize available sites to either hydrogen bond or to form salt bridges with residues in the ACE2 receptor of the host cells.

The Front Cover shows the general structure of chemical recycling processes. In more detail, the chemical recycling of end‐of‐life polymers (plastics) is subdivided into two linked processes. The depolymerization allows the conversion of the end‐of‐life polymer to monomers, which can be reused in the polymerization step for the synthesis of the polymer. By doing so advantages with respect to resource‐efficiency and sustainability can be created. In our manuscript we applied the chemical recycling concept via depolymerization‐polymerization for Poly(lactide). More information can be found in the Communication by Even Cheung et al.[Image: see text]

The Front Cover shows the transformation of a Bi‐Ni core‐shell particle into a homogenous intermetallic BiNi particle. To understand the mechanism for the BiNi formation in the polyol process, various methods such as X‐ray and electron diffraction, HR‐TEM, mass spectrometry and FT‐IR spectroscopy were employed. In a microwave‐assisted one‐pot synthesis at first Bi‐particles emerge by reduction of a Bi‐salt. The reduction of the Ni‐salt most likely occurs on the surface of these particles, followed by a complete encasement of the Bi‐core (blue) with a shell of Ni‐particles (green). As the reaction continues, the Ni‐atoms diffuse into the Bi‐core until the homogeneous BiNi particle is attained. More information can be found in the Full Paper by Matthias Smuda et al.[Image: see text]

The Cover Feature shows a donor‐stabilized monocarba‐bridged bis(cyclopentadienyl)alane. Several examples of these compounds were synthesized, and characterized in solution and in the solid state. They are structurally related to metallocenophanes, but were found to possess a butterfly‐type structure in the solid state with η(1) bonded cyclopentadienyl groups. More information can be found in the Full Paper by Wasim Heider et al.[Image: see text]

The Front Cover shows L‐lysine amino acid adsorption on zeolite L. The role of the zeolite channels in the stabilization of the lysine absorbed and the effect of water on protein structure are elucidated at atomistic level. The stabilization of the L α‐helical conformation is related to strong H‐bonds between the tail aminogroups of lysine molecules and the Brønsted acid site as well as to complex intermolecular H‐bond system between water molecules, zeolite and amino acid. More information can be found in the Full Paper by Giada Beltrami et al.[Image: see text]

The Front Cover shows the reaction of CO(2) with a silyl derivative of the biogenic amine ethanolamine. The role of CO(2) as a contributor to climate change makes “carbon capture” a desirable goal. However, in addition to simply capture CO(2), aminosilanes form silylcarbamates, which represent starting materials for a variety of crucial chemicals. Thus, the entrapped CO(2) represents a useful C(1) building block. The ESF‐funded Junior Research Group CO(2)‐Sil at the TU Bergakademie Freiberg (represented by their Logo and location) pursues that kind of goals. More information can be found in the Full Paper by Marcus Herbig et al.[Image: see text]

Energetic N‐amino‐C‐nitro compounds 1‐amino‐4‐nitro‐1,2,3‐triazole and 2‐amino‐4‐nitro‐1,2,3‐triazole are characterized for the first time as energetic materials. These compounds were characterized chemically by nuclear magnetic resonance (NMR), Infrared spectroscopy and X‐ray crystallography. Compounds were also characterized energetically by differential scanning calorimetry (DSC), impact, and friction and found to possess sensitivities and performances classifying them as primary explosives with PETN‐like performance., Energetic materials : N‐amination of 4‐nitro‐1,2,3‐triazole with O‐tosylhydroxylamine obtained isomers 1‐amino‐4‐nitro‐1,2,3‐triazole and 2‐amino‐4‐nitro‐1,2,3‐triazole. These compounds were characterized as energetic materials for the first time and found to be primary explosives with PETN‐like performance.

The treatment of cancer patients with α‐particle‐emitting therapeutics continues to gain in importance and relevance. The range of radiopharmaceutically relevant α‐emitters is limited to a few radionuclides, as stable chelators or carrier systems for safe transport of the radioactive cargo are often lacking. Encapsulation of α‐emitters into solid inorganic systems can help to diversify the portfolio of candidate radionuclides, provided, that these nanomaterials effectively retain both the parent and the recoil daughters. We therefore focus on designing stable and defined nanocarrier‐based systems for various clinically relevant radionuclides, including the promising α‐emitting radionuclide 224Ra. Hence, sub‐10 nm barium sulfate nanocontainers were prepared and different radiometals like 89Zr, 111In, 131Ba, 177Lu or 224Ra were incorporated. Our system shows stabilities of >90 % regarding the radiometal release from the BaSO4 matrix. Furthermore, we confirm the presence of surface‐exposed amine functionalities as well as the formation of a biomolecular corona., Well packed behind bars: a range of clinically relevant radionuclides including the α‐emitter radium‐224 is incorporated into the crystal matrix of robust sub‐10 nm barium sulfate nanocontainers.

ChemistryOpen 9(6), 641 - 648 (2020). doi:10.1002/open.201900276, The synthetic function‐spacer‐lipid (FSL) amphiphile biotin‐CMG‐DOPE is widely used for delicate ligation of living cells with biotin residues under physiological conditions. Since this molecule has an “apolar‐polar‐hydrophobic” gemini structure, the supramolecular organization is expected to differ significantly from the classical micelle. Its organization is investigated with experimental methods and molecular dynamics simulations (MDS). Although the linear length of a single biotin‐CMG‐DOPE molecule is 9.5 nm, the size of the dominant supramer globule is only 14.6 nm. Investigations found that while the DOPE tails form a hydrophobic core, the polar CMG spacer folds back upon itself and predominantly places the biotin reside inside the globule or planar layer. MDS demonstrates that, Published by Wiley-VCH-Verl., Weinheim

The Cover Feature shows the fluorescence microscopy image inserted in a Petri dish of representative slides showing the effects of active isoxazolidine N,O‐nucleoside treatment on U937 cells. The N,O‐nucleoside was prepared through N‐glycosilation (Vorbrüggen protocol) with 6‐chloropurine of the anti‐Markovnikov ene adduct of the anthracene nitrosocarbonyl intermediate with trans‐cinnamyl alcoho. More information can be found in the https://doi.org/10.1002/open.202000034.[Image: see text]

The Cover Feature shows how the DNA sequence of the single‐stranded template controls the sequence of the supramolecular assembly of two different chromophores, and thereby the energy transfer and finally the fluorescence properties. More information can be found in the https://doi.org/10.1002/open.201900346.[Image: see text]

The Front Cover shows a spray‐coated bismuth oxide film (yellow) on a graffiti wall representing the functionalization of surfaces with photocatalytically active coatings. Thin films of α‐ and β‐Bi(2)O(3) can be deposited via ultrasonic spray technique, which is easy scalable and quite flexible with regard to the choice of the substrate. A bismuth oxido cluster is used as molecular precursor. Its ligand shell ensures solubility in organic solvents avoiding acidic conditions. The final non‐toxic coatings offer photocatalytic activity under visible light irradiation. This is demonstrated by degradation experiments on a biocide as well as a medicinal drug. More information can be found in the Full Paper by Max Hofmann et al. on page 277 in Issue 3, 2020 (DOI: https://doi.org/10.1002/open.201900323).[Image: see text]

The Front Cover shows the authors’ association of fluorescence anion sensing with pearl hunting – the activity of recovering pearls from wild molluscs. In the presented work, the group of Kataev has developed a new water‐soluble amido‐amine azacryptand bearing a fluorescence anthracene dicarboxamide fragment. With the help of the fluorescent receptors (a hand) one can catch the phosphate anion (a glowing pearl) and visualize this binding event. The recognition of phosphate and oxalate has led to a fluorescent enhancement in a selective manner; however, the anions have demonstrated different recognition modes. More information can be found in the Communication by Boris S. Mozorov et al. on page 171 in Issue 2, 2020 (DOI: https://doi.org/10.1002/open.201900309).[Image: see text]

The decoration of SWNTs with supramolecular motifs is a common strategy for their subsequent noncovalent functionalization. However, due to the lack of a standard methodology, there are no quantitative measurements showing the extent to which the supramolecular equilibria are affected by one of the host‐guest couple being anchored to the SWNT. Here, we use a method we initially developed to quantify association of small organic molecules to the walls of SWNTs to compare association constants of two host‐guest systems, a Hamilton receptor‐cyanuric acid derivative and a crown ether‐ammonium couple, in solution and when the host is covalently attached to the SWNTs. Our data show that association does occur, but the stability of the complexes is significantly affected, as reflected in a sizable reduction in their association constant, when compared to solution., Something for the weakened: We present a quantitative study of specific host‐guest association when the host molecules are covalently connected to SWNTs. Binding does occur, but it is significantly weaker than for the free host‐guest couple.

The Front Cover shows the crystal structure of the salt of protonated ethylene carbonate [C(3)H(5)O(3)][Sb(2)F(11)]. Protonated ethylene carbonate was synthesized by reacting the neutral compound in the superacidic system HF/SbF(5) at low temperature. Interestingly, the single‐crystal X‐ray structure analysis revealed a planar CO(3) moiety with nearly equal CO bond lengths. Further theoretical investigations of the cation led to the result, that it contains a remarkably delocalized 6π‐electron system. On the cover this resonance stabilization is highlighted by p‐orbitals on the CO(3) moiety. More information can be found in the Research Article by Stefanie Beck et al.[Image: see text]

The Front Cover shows the contribution of the SINTHET research group to the synthesis and discovery of new antiprotozoal compounds. The synthetic methodology allowed 60 new diversified isoxazole derivatives with structural variations on the 3‐, 4‐, and 5‐positions. The authors acknowledge Ms. Jeniffer Ascencio de Camargo and Ms. Julia Caroline Manzano Willig for the creation of the cover image. More information can be found in the Full Paper by Fernanda Andreia Rosa et al.[Image: see text]

The Front Cover shows multi‐metal micromotors that were prepared by electrochemical deposition. This works provide a basis for micromotors to perform tasks in more complex environments. More information can be found in the Full Paper by Zhonghao Li et al.[Image: see text]

The Cover Feature shows a novel graphene quantum dots based mRNA drug delivery platform. The results show that these modified GQDs can deliver intact and functional mRNA to Huh‐7 hepatocarcinoma cells at low doses. This work describes the first steps towards a potentially interesting preparation method for stable and effective mRNA delivery systems. More information can be found in the Full Paper by Ya Liu et al.[Image: see text]

The Cover Feature displays a new method to investigate the potential screening at charged electrodes immersed in ionic liquids (ILs) by in situ X‐ray photoelectron spectroscopy. Using binding energy shifts under voltage bias with different ILs combined with Pt and Au electrodes, asymmetric potential screening effects could be attributed to specific attractive ion‐metal interactions and ion size effects. Our approach allows for unraveling interfacial properties of electrodes and ILs under clean ultra‐high vacuum condition. More information can be found in the Communication by F. Greco et al. on page 1365 in Issue 12, 2019 (DOI: https://doi.org/10.1002/open.201900211).[Image: see text]

The Front Cover shows a stylized depiction of the mechanochemical halogen‐bond induced cocrystallization of 3‐iodoethynylpyridine with tetraphenylphosphonium bromide. The identity and phase purity of this and five related anion‐coordinated architectures based on 3‐iodoethynylpyridine and 3‐iodoethynylbenzoic acid halogen bond donors are established with powder X‐ray diffraction and multinuclear solid‐state magnetic resonance spectroscopy. Single crystals of the pure products were also characterized by X‐ray diffraction. (31)P and (13)C solid‐state NMR offers a clear and convenient method of identifying the occurrence of halogen bonding using the crude product obtained directly from mechanochemical ball milling. More information can be found in the Full Paper by V. M. Morin et al. on page 1328 in Issue 11, 2019 (DOI: 10.1002/open.201900194).[Image: see text]

The Cover Feature shows a schematic presentation of laccase enzyme molecules encapsulated in the metal organic framework ZIF‐8. The composite was synthesized in situ and enzyme friendly with the fastest encapsulation method reported to this day, thereby bypassing the problem of the enzyme being larger than the pore windows. Laccase@ZIF‐8 showed enhanced thermal and chemical stability, along with substrate specificity caused by the small pore windows of the ZIF‐8 MOF. Small substrates like 2,6‐dimethoxyphenol and syringaldazine are converted, whereas the larger substrate ABTS is not accepted. The latter also indicates the enzyme being entrapped in the pores and not simply immobilized on the MOF‐surface. More information can be found in the Full Paper by T.‐O. Knedel et al. on page 1337 in Issue 11, 2019 (DOI: 10.1002/open.201900146).[Image: see text]

The Front Cover visualizes the thermally induced homolytic cleavage of the central P‐P bond in a phosphorus–rich bis‐ferrocenophane furnishing P‐centered radicals. The bond fission process and conformational dynamics in this compound as well as isolobal analogues obtained by formal replacement of individual P‐atoms by nitrogen atoms or SiH fragments is elucidated from analysis of their variable temperature NMR and EPR spectra and simulated by DFT calculations. The central P(6) unit in the title compound is a structural analog of the connecting unit in Hittorf's violet phosphorus, which links the orthogonally arranged tubular entities. More information can be found in the Full Paper by S. Isenberg et al. on page 1235 in Issue 10, 2019 (DOI: 10.1002/open.201900182).[Image: see text]