JOURNAL OF MOLECULAR STRUCTURE
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2025
·
IF 4.7
Jianshuo Cheng,Feng Yang,Xianfeng Wang,Shaijie Jiang,Ming Lu,Yuangang Xu
High-energy-density materials (HEDMs) based on five-membered nitrogen heterocycles functionalized with dinitromethyl groups hold significant potential but face challenges in balancing energy and stability. While dinitromethyl derivatives of azoles and oxadiazoles exhibit high enthalpies of formation and detonation performance, their inherent acidity, mechanical sensitivities, and poor stability limit practical applications. Energetic salts have been widely explored to enhance stability, yet most reported salts suffer from reduced densities compared to their neutral analogs. Herein, we report the synthesis and characterization of a novel meta-substituted dinitromethylpyrazole derivative, 4-dinitromethyl-1-nitropyrazole ( 5 ), and its ammonium ( 6a ), hydrazinium ( 6b ), and hydroxylammonium ( 6c ) salts. Remarkably, all three salts exhibit superior densities (1.81–1.89 g cm −3 ), surpassing that of neutral 5 (1.74 g cm −3 ), while maintaining enhanced thermal stabilities and reduced mechanical sensitivities. Single-crystal X-ray diffraction and theoretical calculations jointly reveal that the structural transformation from a twisted neutral molecule to a planar dinitromethyl anion, driven by deprotonation, induces a synergistic interplay of intermolecular forces. This transition fosters robust hydrogen-bond networks, intensified π-π stacking interactions, and elevated packing coefficients, while simultaneously enhancing aromaticity and conjugation effects. Concurrently, destabilizing O···O repulsions are significantly reduced. These combined structural and electronic modifications collectively contribute to superior density and thermochemical stability, overcoming the typical density loss observed in analogous systems. This work challenges the conventional limitations of ionic HEDMs and provides a strategic approach to designing high-density, low-sensitivity energetic salts through rational substitution and crystal engineering. The results highlight the critical role of molecular geometry and counterion selection in achieving balanced energetic performance, offering new avenues for advancing HEDM development.
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CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2025
·
IF 3.7
Hui Xu,Jincheng Huang,Hong Qi
GO membranes with well-defined sub-nanometer channels are optimal for desalination and wastewater purification. However, the inherent instability of the interlayer structure and the severe trade-off between selectivity and permeability pose a significant challenge for GO membranes to be effectively applied to nanofiltration. Herein, we synthesized a series of PSSNa-GO-EDA/Al 2 O 3 membranes by embedding poly(sodium 4-styrenesulfonate) (PSSNa) into ethylenediamine-crosslinked GO interlayers. The resultant membranes exhibited greater interlayer structures, in which new hydrophilic confined nanostructures were constructed. Effective nanofiltration performance was achieved through electrostatic-induced ion-confined partitioning. The PSSNa-GO-EDA-1/Al 2 O 3 (PGE-1) membrane showed high rejection rates of 86.0% for Na 2 SO 4 and 53.8% for NaCl while maintaining competitive pure water permeance of 10.85 LMH/bar, which is 12.1 times higher than that of the pristine GO membrane. More importantly, after immersion in pure water for 680 hours, this membrane retained commendable separation performance. Overall, our work provides an effective strategy to finely fabricate confined nanostructures in lamellar GO-based nanofiltration membranes featuring excellent separation performance.
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AICHE JOURNAL
·
2025
·
IF 4
Lixia Li,Zhechao Huang,Menghao Jiang,Jinxing Long
A novel approach is proposed for producing 4-ethylcyclohexanol, a versatile petrochemical in the polymer industry, from the renewable lignin in the presence of Cu–Ni/MgCrO x spinel catalysts. Under the synergistic effect between the Ni 0 , Cu, + and the balanced acidic and basic properties of MgO and MgCr 2 O 4 , an exceptional yield of monomer (30.1 wt%) with 59.5% selectivity of 4-ethylcyclohexanol (yield of 17.9 wt%) was achieved when the depolymerization of bamboo lignin was performed with Cu 6 Ni 20 /MgCr 0.5 O x (Cr:Mg = 0.5). Catalyst characterization illustrated that the formation of MgCr 2 O 4 spinel, which restrained the generation of NiMgO 2 solid solution and increased the concentration of Ni 0 species, along with the surface electron effect between Ni 0 and Cu + , contributes to this superior hydrodeoxygenation performance of lignin. Mechanistic investigation further demonstrated that the conversion of lignin to 4-ethylcyclohexanol involves a tandem process of C β –O bonds cleavage, demethoxylation, and saturated hydrogenation. Therefore, this work provides new insights on lignin utilization.
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Journal of Materials Chemistry A
·
2025
·
IF 9.5
Xiaowen Wang,Dameng Gao,Xiao Liu,Xingyue He,Jian-Gong Ma,Peng Cheng
4-Nitrophenol (4-NP) is a common stuff involved in industrial production as well as a toxic pollutant which poses a threat to the environment and human health if not handled properly. Here, we have designed and synthesized two new metal-organic frameworks (MOFs), namely Ce-MOF-1 and Ce-MOF-2 with both fluorescent and electrochemical activities, which exhibite dual-mode sensing of 4-NP. The fluorescence emission spectra at 366 nm of both Ce-MOF-1 and Ce-MOF-2 displayed a significant turn-off signal affected by the competitive absorption and photoelectron transfer of 4-NP with the detection limits of 1.25 and 0.78 μM, respectively. Simutanously, in electrochemical sensing, 4-NP is irreversibly reduced to 4-hydroxylamine phenol under the catalysis of Ce-MOFs coating on electrode, which exhibit higher accuracy than fluorescence with detection limits of 0.36 and 0.41 μM, respectively, for the quantitatively sensing of 4-NP. Due to their complementary immunity to interference in electrochemical and fluorescence methods for 4-NP detection, Ce-MOFs exhibit more accurate 4-NP detection ability compared to other sensors. Finallly, both Ce-MOFs demonstrate excellent stability, reproducibility and selectivity in dual-mode sensing of 4-NP in tap water, that provides superior adaptability, reliability and accuracy compared to the traditional single-mode sensing method.
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Desalination and Water Treatment
·
2024
·
IF 1
Tingting Zhang,Yanling Yang,Xing Li,Nan Wang,Hang Li,Peng Du,Haikuan Yu,Siyang Ji,ZhiweiZhou
In this study, an experimental study aimed at optimizing the factors affecting the regeneration amount of 4-chlorophenol (4-CP) from spent powdered activated carbon (PAC) is presented. For this response surface methodology (RSM) with Box-Behnken design was applied, which identified four variables (acoustic density, NaOH concentration, spent PAC dosage and ethanol concentration) in batch experiments. The physicochemical characteristics of the regenerated PAC under the optimal desorption condition was evaluated using thermogravimetric analysis, Fourier transform infrared spectroscopy (FTIR), Brunauer-Emmett-Teller (BET) and scanning electron microscopy, as compared with the virgin and spent PACs. Among the four variables, acoustic density and ethanol concentration (v/v, %) had stronger effect on the 4-CP desorption (p < 0.001). The predicted optimal 4-CP desorbing amount was 97.43 mg g –1 , and this matched well the observed performance of (96.94 ± 0.70) mg g –1 , obtained by acoustic density of 0.36 W mL –1 , NaOH concentration of 0.10 mol L –1 , spent PAC dosage of 0.93 g L –1 and ethanol concentration (v/v) of 24%. The result of thermogravimetric pyrolysis profiles of regenerated PAC confirmed that the adsorption behavior of 4-CP exhibited a chemisorption feature and desorption process was dominated by chemical reaction. Analysis of FTIR, pore structure and BET surface area demonstrated that ultrasound mainly acted on the surface functionalities, macro-pore and meso-pore structure of PAC. Additionally, the SEM images indicated that cavitation effect affected the surface roughness and surface cavities of PAC. The results here provided an insight into the application of ultrasound to regenerate saturated PAC with 4-CP.
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Nanoscience and Nanotechnology Letters
·
2015
·Vol. 7
·期 11
·939-944
·
IF 1.431
Zhu Linhua,Zhu Qidong,Zhao Jie,Dai Chunyan
p-tert-Butylcalix[4]arene (PC4), de-tert-butyl calix[4]arene (DC4) and sulfonated calix[4]arene (SC4) were synthesized by means of acetalization, dealkylation and sulfonation. Their structures and morphologies were characterized with fourier transform infrared spectrometry (FTIR),
nuclear magnetic resonance spectroscopy (NMR) and scanning electron microscopy (SEM). The thermal properties of three calix[4]arenes were investigated with thermogravimetric analysis (TGA) and differential thermal gravity (DTG). TGA and DTG curves of calixarenes indicate that the thermal weight
loss process of calix[4]arenes includes 2 stages: the stage of inclusion complex loss and the stage of thermal decomposition. According to Kissinger method, the average apparent activation energies (E
a
) of thermal decomposition of PC4, DC4 and SC4 are 299.86 kJ/mol,
246.09 kJ/mol and 129.28 kJ/mol, respectively. Furthermore, according to the Phadnis-Deshpande model, the decomposition kinetic models of three calix[4]arene follow nucleation and nuclei growth mechanism, phase boundary mechanism and power law mechanism, respectively.
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RSC Advances
·
2018
·Vol. 8
·期 49
·27686-27694
·
IF 2.936
Xue Yu,Shuying Cheng,Qiong Yan,Jinling Yu,Wen Qiu,Zhengji Zhou,Qiao Zheng,Sixin Wu
Cation substitution plays a crucial role in improving the efficiency of Cu2ZnSn(S,Se)4 (CZTSSe) solar cells. In this work, we report a significant efficiency enhancement of flexible CZTSSe solar cells on Mo foils by partial substitution of Cu+ with Ag+. It is found that the band gap (Eg) of (Cu1−xAgx)2ZnSn(S,Se)4 (CAZTSSe) thin films can be adjusted by doping with Ag with x from 0 to 6%, and the minimum Eg is achieved with x = 5%. We also found that Ag doping can obviously increase the average grain size of the CAZTSSe absorber from 0.4 to 1.1 μm. Additionally, the depletion width (Wd) at the heterojunction interface of CAZTSSe/CdS is found to be improved. As a result, the open-circuit voltage deficit (Voc,def) is gradually decreased, and the band tailing is suppressed. Benefiting from the enhanced open-circuit voltage (Voc), the power conversion efficiency (PCE) is successfully enhanced from 4.34% (x = 0) to 6.24% (x = 4%), and the Voc,def decreases from 915 to 848 mV.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2014
·
IF 2.045
Jun-su Jin,Xing Fan,Haifei Zhang,Yi-wei Wang,Ze-ting Zhang
The equilibrium solubilities of 4-aminosalicylic acid (PAS) in supercritical carbon dioxide (SCCO2) and subcritical 1,1,1,2-tetrafluoroethane (R134a) are crucial to the process of supercritical and subcritical extraction. After reliability tests of the experimental apparatus were carried out and confirmed, measurements of the solubilities of PAS in SCCO2 and subcritical R134a were implemented from (11.0 to 21.0) MPa at temperatures of (308 to 328) K by the dynamic method in SCCO2 and from (5.0 to 15.0) MPa at temperatures of (308 to 328) K by the static method in subcritical R134a, respectively. It was found that the solubility of PAS is much higher in subcritical R134a than in SCCO2 under the same operational conditions (temperature and pressure). The solubility enhancement factor (δ) was calculated and analyzed. Four density-based models (Chrastil, K-J, M-S-T, and S-S) were used to correlate the PAS solubility data in SCCO2 and subcritical R134a. The calculated results showed that the reasonable agreement was obtained with the experimental solubility data.
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JOURNAL OF STRUCTURAL CHEMISTRY
·
2026
·Vol. 67
·期 2
·404-414
·
IF 1.5
You Z. L.,Song N. S.,Qiao Z. Y.,Feng X. H.
Aroylhydrazones with various substituent groups and their metal complexes have interesting biological activities. In this work, two new copper(II) complexes [Cu 2 (L a ) 2 ]2NO 3 ∙2MeOH ( 1 ) and [CuL b (CH 3 OH) 2 ]NO 3 ∙CH 3 OH ( 2 ), derived from the aroylhydrazones 4-hydroxy- N’ -(2-hydroxy-5-methylbenzylidene)-3-methoxybenzohydrazide (HL a ) and 4-hydroxy- N’ -(2-hydroxy-3-methoxybenzylidene) benzohydrazide (HL b ), were synthesized and characterized by physico-chemical methods such as elemental analysis and infrared spectroscopy. Structures of the complexes were confirmed by single crystal X-ray determination. The hydrazone ligands in the complexes coordinate to Cu ions through phenolate oxygen, imino nitrogen and carbonyl oxygen atoms. The Cu ions in complex 1 are in square planar coordination, and that in complex 2 is in square pyramidal coordination. Both complexes show good antibacterial activities on the bacterial strains Bacillus subtilis , Staphylococcus aureus and Escherichia coli , while weak activity on the fungal strain Candida albicans and no activity on Aspergillus niger .
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Sustainability
·
2021
·Vol. 13
·期 1
·434
·
IF 3.251
Kunlun Wang,Qian Hu,Yumin Wei,Hui Yin,Changhong Sun,Guizhong Liu
The emergent plants may differ in their capacity to assimilate nutrients from eutrophic water bodies, so the utilization of suitable emergent plants is the key part for successful restoration of shallow eutrophic lakes and rivers. This research applied the depletion method to study the kinetics of uptake of nutrient (H2PO4−,NH4+,NO3−) in different nutrient stresses by the five emergent aquatic plants (Acorus calamusL.,Typha orientalis, Lythrum salicariaL.,Sagittaria trifoliaL.,Alisma plantago-aquaticaLinn) in the riverine zones of Dashi River (39°30′–39°40′ N, 115°59′–116°5′ E), a shallow eutrophic river located in Fangshan District, Beijing. The results showed that at the three phosphorus levels,A. calamusandA. plantago-aquaticahad the highest maximum uptake rate values forNH4+under low to moderate phosphorus conditions, and high phosphorus, respectively.T. orientalishad the highest maximum uptake rate values forNO3−at all phosphorus concentrations, while the Michaelis-Menten constant values ofL. salicariaandA. plantago-aquaticawere smaller. At the three nitrogen levels, the maximum uptake rate values forH2PO4−were the greatest forA. plantago-aquaticaat the low to moderate nitrogen levels andL. salicariaat high levels. Meanwhile,T. orientalisandL. salicariahad the smallest Michaelis-Menten constant values. In this study, nitrogen microbial transformations, such as nitrification, denitrification and their coupling were not measured and their role in measuring kinetics was not assessed. Thus, achieved results shall be considered as a synthesis of several processes mediated by plants, a theoretical guidance to the selection of plant species for phytoremediation of polluted water bodies with different nutrient stresses for quality improvement around the diverse rivers in Haihe River basin.Keywords:emergent plants;eutrophication;nitrogen;phosphorus;uptake kinetics;stress
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Foods
·
2025
·Vol. 14
·期 21
·3738
·
IF 5.1
Fengge Wen,Mengxue Wang,Lili Zhang,Wen Duan,Baoguo Sun,Jianping Xie,Mingquan Huang,Shihao Sun,Rui Yang,Yuyu Zhang
This study employed a combined computational and experimental approach to investigate the molecular recognition mechanism of 4-methylphenol by human olfactory receptor hOR9Q2. The strategy integrated molecular docking using BIOVIA Discovery Studio, structural modeling of hOR9Q2 based on the AlphaFold2-predicted, molecular dynamics simulations with GROMACS software employing the AMBER14SB force field, and systematic site-directed mutagenesis validation. Computational simulations revealed that the binding cavity formed by transmembrane domains TM3, TM5, and TM6 serves as the key interaction region, with van der Waals, hydrophobic, and Pi-sulfur interactions driving stable binding (ΔG = −40.173 ± 0.34 kJ/mol). Functional characterization identified six critical residues (Cys112, Val158, Met207, Phe251, Leu255, and Tyr259) as essential for receptor activation, while mutations at Ile71 and Ala108 resulted in partial functional impairment. This study reveals the structural basis for hOR9Q2’s selective response to 4-methylphenol, while establishing a computational–experimental framework for precisely locating functional sites on olfactory receptors. These findings elucidate the molecular mechanism of odorant recognition and provide insights for developing odorant prediction models and designing specific olfactory receptor modulators.
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PubMed
高影响因子
ChemCatChem
·
2026
·Vol. 18
·期 1
·e01678
·
IF 3.9
Zien Bao,Xiaohong Ren,Xiaoxin Wang,Zeming Rong
This study focuses on the catalytic transformation of a lignin model compound, 4-propylguaiacol, without external hydrogen. The reaction using a Ni/MgO catalyst and water as the solvent, conducted at 220°C under 5 bar N 2 for 2 h, achieved 97.8% conversion and 94.8% selectivity toward phenolic products. During the reaction, the methoxy group in 4-propylguaiacol is cleaved from the aromatic ring at Ni active sites and subsequently reacts with hydrogen radicals generated from water dissociation to form methanol. The methanol then undergoes aqueous-phase reforming, providing additional in-situ hydrogen to drive the hydrodeoxygenation process. The Ni/MgO catalyst showed good recyclability over three consecutive cycles, with only a slight decline in activity. Furthermore, this catalyst was applied to the depolymerization of real lignin, and the effects of reaction parameters on product yield were investigated. Among the tested conditions, a maximum monomer yield of 76.7 wt% was obtained at 280°C under 5 bar N 2 for 6 h. Graphical This work presents a sustainable strategy for producing phenolic monomers from lignin-derived compounds using non-noble metal catalysts without external hydrogen.
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