A stable open-shell peri-hexacene with remarkable diradical character.

[n]Peri-acenes ([n]PA) have attracted great interest as promising candidates for nanoelectronics and spintronics. However, the synthesis of large [n]PA (n > 4) is extremely challenging due to their intrinsic open-shell radical character and high reactivity. Herein, we report the successful synthesis and isolation of a derivative (1) of peri-hexacene in crystalline form.

Therapeutic responses to chemotherapy or immunotherapy by molecular subtype in bladder cancer patients: A meta-analysis and systematic review.

To systematically evaluate the differences in therapeutic response to chemotherapy or immunotherapy between different molecular subtypes of bladder cancer (BC). A comprehensive literature search was performed up to December 2021. Consensus clusters 1 (CC1), CC2 and CC3 molecular subtypes were used to perform meta-analysis.

NUF2 is correlated with a poor prognosis and immune infiltration in clear cell renal cell carcinoma.

Background: Clear cell renal cell carcinoma (ccRCC) is one of the most common malignancies. Recently, immunotherapy has been considered a promising treatment for metastatic ccRCC. NUF2 is a crucial component of the Ndc80 complex.

Incidence, Prognostic Factors, and Survival of Patients with Renal Cancer: A Population-Based Study.

Background: The main objective of this article is to understand trends in the incidence of renal cancer and to construct a nomogram to predict the prognosis of patients with renal cancer by analyzing clinical parameters.

Methods: We extracted data from the Surveillance, Epidemiology and End Results (SEER) database for patients with renal cancer from 2010 to 2015. The incidence rate was calculated to understand the trend of renal cancer in recent years, and the Kaplan-Meier method was used to analyze the relationship between patients' clinical variables and overall survival.

Comparison of σ/ π-hole aerogen-bonding interactions based on CH···NgOX (Ng = Kr, Xe; X = F, Cl, Br) complexes.

The geometric structure, energy properties, and electronic properties of the aerogen-bonding interaction formed by CH and NgOX (Ng = Kr, Xe; X = F, Cl, Br) have been studied at the B2PLYP-D3(BJ)/ aug-cc-pVTZ (PP) level. Two kinds of aerogen-bonding interactions were observed among the title systems: the σ-hole and the π-hole complexes. The σ-hole aerogen-bonding complex has a binding energy in the range of - 6.

Anion Regulates Topological Porous Coordination Polymers into the Acetylene Trap.

The development of efficient porous absorbents with high uptake and selectivity remains a great challenge, especially for the recovery of acetylene (CH) from its carbon dioxide (CO)-containing mixtures. Here, we propose and report an anion-planting strategy for regulating the topological porous coordination polymers (PCPs) into the CH trap. The three electronegative anions SiF, TiF, and ZrF, in addition to the ligand of 3,5-di(1H-imidazol-1-yl)benzoic acid () and Cu ion, were employed to construct highly porous PCPs (, , and ) with varied window aperture.

Highly Efficient and Chemoselective Hydrogenation of Nitro Compounds into Amines by Nitrogen-Doped Porous Carbon-Supported Co/Ni Bimetallic Nanoparticles.

A novel Co/Ni bimetallic nanoparticle supported by nitrogen-doped porous carbon (NPC), Co/Ni@NPC-700, exhibits high conversion, chemoselectivity, and recyclability in the hydrogenation of 16 different nitro compounds into desired amines with hydrazine hydrate under mild conditions. The synergistic effects of Co/Ni bimetal nanoparticles and the NPC-supported porous honeycomb structure with more accessible active sites may be responsible for the high catalytic hydrogenation performance.

Cu Nanoclusters Anchored on the Metal-Organic Framework for the Hydrolysis of Ammonia Borane and the Reduction of Quinolines.

Free-access active sites created and the interaction regulated between them and substrates during the heterogeneous catalysis process are crucial, which remain a great challenge. In this work, in suit reduced to afford naked Cu nanoparticles (NPs) have been anchored on the metal-organic framework (MOF), NH-MOF, to form Cu-NH-MOF. The strategy can precisely control the Cu NP formation with small size and uniform distribution.

Encapsulating Cobalt into N-Doping Hollow Frameworks for Efficient Cascade Catalysis.

The development of nonprecious catalysts for hydrogenation of organic molecules is of great importance in heterogeneous catalysis. Herein, we report a series of N-doped hollow carbon frameworks encompassing cobalt nanoparticles (denoted as Co@NHF-900) constructed as a new kind of reusable catalyst for this purpose by pyrolysis of ZIF-8@Co-dopamine under Ar atmospheres. Notably, the framework of ZIF-8 is essential for efficient catalyst by providing a carbon framework to support Co-dopamine.

Design of Binary Cu-Fe Sites Coordinated with Nitrogen Dispersed in the Porous Carbon for Synergistic CO Electroreduction.

To relieve the green gas emission and involve the carbon neutral cycle, electrochemical reduction of CO attracts more and more attention. Herein, a biatomic site catalyst of Cu-Fe coordinated with the nitrogen, which is doped in the carbon matrix (denoted as Cu-Fe-N -C), is designed. The as-obtained Cu-Fe-N -C exhibits higher performance than that of Cu-N-C and Fe-N-C, owing to bimetallic sites, proving synergistic functions based on different molecules and their interfaces.

Fe Single Atoms and FeO Clusters Liberated from N-Doped Polyhedral Carbon for Chemoselective Hydrogenation under Mild Conditions.

In the area of catalysis, selective reduction of nitro compounds to amino compounds is a colossal challenge due to the existence of competitive reducible functional groups. Herein, an Fe-based catalyst Fe/FeO/N-doped polyhedral carbon (NPC) has been designed and synthesized. As we expected, compared with Fe and Fe, Fe/FeO/NPC shows excellent catalytic performance (turnover frequency up to 1923 h, calculated with nitrobenzene), chemoselectivity, and tolerance during the hydrogenation reaction of nitro compounds under room temperature because of the synergistic effects between Fe and FeO.

Large-Scale Structural Refinement and Screening of Zirconium Metal-Organic Frameworks for HS/CH Separation.

Zirconium-based metal-organic frameworks (Zr-MOFs) with Zr inner cores represent a subfamily of nanoporous materials with good physicochemical stabilities, showing significant prospect for practical applications in various fields. Although computational characterization can play an important role that is complementary to experimental efforts, the availability of chemically realistic Zr-MOF structures is one of the prerequisites to accurately evaluate their performance as well as provide valuable insights for guiding material design. In this work, periodic density functional theory (DFT) calculations combined with a molecular mechanics method were performed to optimize the crystalline structures of over 182 experimentally synthesized Zr-MOFs that contain no less than 10-coordinated ZrO nodes, leading to a database consisting of the structures having a diversity of topologies, pore sizes, and functionalities.

A new type of halogen bond involving multivalent astatine: an ab initio study.

Theoretical studies on the dimers formed by CO with the halides of multivalent astatine as a Lewis-acid center are carried out to examine the typical characteristics of supervalent halogen bonds. Calculations at the MP2/aug-cc-pVTZ level reveal that the multiple nucleophilic sites of multivalent halide monomers can promote the formation of various types of halogen bonds, among which the most stable ones are At-halogen bond complexes with multivalent astatine as a Lewis acid center, followed by the π-halogen bond dimers, and the weakest ones are the X-halogen bonds. Compared with multivalent Cl-, Br-, and I-centers, At, as the heaviest halogen, exhibits the highest halogen-bond donating ability.

High Selectivity of Hydrogenation Reaction over Co@C/PC Catalyst at Room Temperature.

In the field of catalysis, material scientists pay much attention to tuning the activity and chemoselectivity of metal nanoparticles. Herein, we design and successfully synthesize a series of Co NPs which show high performance on hydrogenation of nitroarenes with both activity and chemoselectivity. Co@C/PC preferentially activates the -C═O bond over -NO in water with ammonia borane (AB); however, when the hydrogen source is changes to hydrazine hydrate (HH), the results are the opposite.

A theoretical investigation on Cu/Ag/Au bonding in XHP⋯MY(X = H, CH, F, CN, NO; M = Cu, Ag, Au; Y = F, Cl, Br, I) complexes.

Intermolecular interaction of XHP···MY (X = H, CH, F, CN, NO; M = Cu, Ag, Au; Y = F, Cl, Br, I) complexes was investigated by means of an method. The molecular interaction energies are in the order Ag < Cu < Au and increased with the decrease of R. Interaction energies are strengthened when electron-donating substituents X connected to XHP, while electron-withdrawing substituents produce the opposite effect.

A highly porous rht-type acylamide-functionalized metal-organic framework exhibiting large CO uptake capabilities.

A new, highly porous acylamide-functionalized MOF with a (3,24)-connected rht-type network (HNUST-5) has been synthesized and structurally determined using powder X-ray diffraction. HNUST-5 exhibits a high BET surface area of 3643 m g, and a large CO uptake capability (38.9 mmol g under 36 bar) with an excellent selectivity of CO/CH (7.

A spectroscopic study on the coordination and solution structures of the interaction systems between biperoxidovanadate complexes and the pyrazolylpyridine-like ligands.

In order to understand the substitution effects of pyrazolylpyridine (pzpy) on the coordination reaction equilibria, the interactions between a series of pzpy-like ligands and biperoxidovanadate ([OV(O2)2(D2O)](-)/[OV(O2)2(HOD)](-), abbrv. bpV) have been explored using a combination of multinuclear ((1)H, (13)C, and (51)V) magnetic resonance, heteronuclear single quantum coherence (HSQC), and variable temperature NMR in a 0.15 mol L(-1) NaCl D2O solution that mimics the physiological conditions.

A highly porous 4,4-paddlewheel-connected NbO-type metal-organic framework with a large gas-uptake capacity.

A highly porous 4,4-paddlewheel-connected NbO-type metal-organic framework (HNUST-2, HNUST represents Hunan University of Science and Technology) has been designed and synthesized by self-assembling [Cu₂(COO)₄] SBUs with a nanosized tetracarboxylate ligand prolonged by alkyne groups, 5,5'-(naphthalene-1,4-diylbis(ethyne-2,1-diyl))diisophthalic acid (H₄NDED). HNUST-2 exhibits high structural stability, a porous non-interpenetration framework with open metal sites and excellent gas-uptake capacity. This MOF material possesses a high BET surface area of 2366 m² g⁻¹, a large unsaturated excess and total H₂ uptake of 4.

Expanded porous MOF-505 analogue exhibiting large hydrogen storage capacity and selective carbon dioxide adsorption.

An expanded 4,4-paddlewheel-connected porous MOF-505-type metal-organic framework (MOF), [Cu2(PDEB)(H2O)2]·xS (NJU-Bai12; NJU-Bai represents the Nanjing University Bai group and S represents noncoordinated solvent molecules) has been designed from a nanosized rectangular diisophthalate linker containing alkyne groups 5,5'-(1,4-phenylenedi-2,1-ethynediyl)bis(1,3-benzenecarboxylic acid). This MOF material possesses permanent microporosity with the highest Brunauer-Emmett-Teller surface area of 3038 m(2)·g(-1) and the largest unsaturated total hydrogen storage capacity of 62.7 mg·g(-1) at 77 K and 20 bar among reported MOF-505 analogues.

A study on the interaction between 3-spiro-piperidones and bovine serum albumin using spectroscopic approaches.

The interaction between 3-spiro-2'-pyrrolidine-3'-spiro-3″-piperidine-2,3″-dione (PPD) and bovine serum albumin (BSA) in aqueous solution was studied using fluorescence and UV-vis spectroscopy. Fluorescence emission data revealed that BSA (1.00 × 10(-5)  mol/L) fluorescence was statically quenched by PPD at various concentrations, which implies that a PPD-BSA complex was formed.

High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal-organic frameworks.

Two mesoporous and flexible acylamide-functionalized rht-type MOFs exhibit not only high excess unsaturation CO(2) uptake (157 wt%) at 20 bar and 273 K, but also good selectivity of CO(2)/CH(4) (8.6) and CO(2)/N(2) (34.3).

Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies.

An amide-inserted metal-organic framework (NJU-Bai3) presents high storage and high selectivity toward CO(2) and combines these two interesting characters which strongly support our expectation that amide groups can significantly enhance the CO(2) binding ability and selectivity of MOFs.

Controlling the shifting degree of interpenetrated metal-organic frameworks by modulator and temperature and their hydrogen adsorption properties.

For the first time, the shifting degree of pcu-type interpenetrated framework was well controlled by employing a modulator and changing the temperature, in which their evacuated samples are almost non-crystalline products with different meso- and microstructures, resulting in different hydrogen adsorption properties.

Enhanced CO2 binding affinity of a high-uptake rht-type metal-organic framework decorated with acylamide groups.

An rht-type metal-organic framework (MOF) prepared from M(2)(carboxylate)(4) (M = Cu, Co) paddlewheel clusters and a flexible C(3)-symmetric hexacarboxylate ligand with acylamide groups exhibits larger CO(2) uptake, an enhanced heat of adsorption, and higher selectivity toward CO(2)/N(2) in comparison with what was previously observed for an analogous MOF with alkyne groups.