Journal of Materials Chemistry A
·
2026
·
IF 9.2
Zhiyu Jin,Lei Chen,Jiayu Li,Xiang Chen,Pengxiang Gao,Jiuxiang Sun,Chong Zhang,Bingcheng Hu
Substituent effects play a pivotal role in modulating the properties of organic ionic compounds through the synergistic electronic and steric effects. The substituent effect is one of the core theoretical foundations for studying structure–property relationships in materials science and organic chemistry. However, in-depth examination of the substituent effects on significant cyclo-pentazolate anion (cyclo-N5−) salts has not been studied. Herein, to explore how different substituents (R) in 4-R-1,5-diaminotetrazolium cations affect the properties of their cyclo-N5− salts, four types of cyclo-N5− salts bearing distinct substituents (−CH3, –CH2COCH3, –CH2CONH2, and –CH2COOCH3) were designed and synthesized. Analysis using X-ray single-crystal diffraction indicates that the crystal structures of these salts vary significantly based on the substituents. Among them, the cyclo-N5− salt with the –CH3 substituent exhibits optimal crystal density and stability. The –CH2CONH2 group improves crystal stability via increased hydrogen-bonding capacity. In contrast, –CH2COCH3 and –CH2COOCH3 lead to reduced stability and crystal density due to larger steric bulk and lack of hydrogen-bonding interactions. Additionally, Hirshfeld surface analysis and fingerprint plots were employed to investigate the interionic interaction regions, revealing extensive van der Waals interactions and the formation of N–H⋯N hydrogen bonds. The cyclo-N5− salt with the –CH3 substituent displays the highest detonation performance (D: 8811.47 m s−1; P: 26.94 GPa), which benefits from a higher enthalpy of formation.
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FOOD MICROBIOLOGY
·
2026
·
IF 5.4
Liangliang Gao,Tengjie Li,Zengrong Xiong,Mingnan You,Jun Zhang,Nengguo Tao
In this study, N'-(4-fluorophenyl)-2-pyridinecarbohydrazide (2-FPH), N'-(4-fluorophenyl)-3-pyridinecarbohydrazide (3-FPH), and N'-(4-fluorophenyl)-4-pyridinecarbohydrazide (4-FPH), which showed considerable antifungal activities against the prochloraz-resistant Penicillium italicum strain (PiR2), were designed and synthesized. Among these, 2-FPH displayed the strongest antifungal activity against PiR2 growth, with minimum inhibitory concentrations (MIC) of 12.5 μg/mL and minimum fungicidal concentrations (MFC) of 25 μg/mL. In vivo antifungal and hemolytic toxicity tests showed that 2-FPH effectively prevented PiR2 infection of citrus fruits, but exhibited exceptionally low hemolytic toxicity. At equivalent concentrations, its biological safety and control efficacy were far superior to those of prochloraz. According to morphological findings, 2-FPH increased cell membrane permeability, caused cell swelling and morphological abnormalities, disrupted structural integrity, and decreased chitin content in cell walls. Physiological, biochemical, and molecular biology investigations indicated that 2-FPH binds to succinate dehydrogenase (SDH), inhibits its enzymatic activity, and suppresses associated gene expression. This decreases intracellular ATP levels, disrupts normal mitochondrial function, and triggers a substantial increase in reactive oxygen species (ROS). In summary, 2-FPH shows promising potential as a possible fungicide and succinate dehydrogenase inhibitor for managing citrus blue mold.
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DALTON TRANSACTIONS
·
2025
·
IF 3.3
Sourav Mondal,Ya-Shan Huang,Zhong-Ming Sun,John E. McGrady
We report here the synthesis and structural characterisation of the [Ru@Sn12]4- anion, a new member of the icosahedral M@E12 family of endohedral Zintl clusters. The cluster is approximately icosahedral, but a signicant variance in the Ru-Sn and Sn-Sn bond lengths is a result of back-bonding from the Ru center to the Sn12 cage. We use density functional theory to place the structural chemistry of [Ru@Sn12]4- into the wider context of the M@E 12 family.
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JOURNAL OF ALLOYS AND COMPOUNDS
·
2025
·
IF 6.3
Xia Wei,Pengcheng Huan,Xiaming Chen,Guang Ji,Song Li
The interfacial electron interactions in heterogeneous catalysts are critical determinants of their catalytic efficiency. In this study, a Ni-Co alloy coating with a precisely controlled Ni/Co of 6:4 was synthesized on nickel foam (denoted as Ni-Co-6–4/NF) using NaH 2 PO 2 as a reducing agent. The resulting surface exhibited negligible phosphorus incorporation. The Ni-Co-6–4 coating featured a unique crystalline-amorphous interfacial structure. As expected, Ni-Co-6–4/NF demonstrated outstanding catalytic activity toward hydrazine oxidation, achieving a current density of 169.1 mA·cm −2 at 0.3 V versus the reversible hydrogen electrode (RHE) without i R compensation. Moreover, it maintained 100 % of its catalytic performance over 24 h of continuous electrolysis, placing it among the most durable non-noble Ni-based electrocatalysts reported for hydrazine oxidation. Density functional theory (DFT) calculations revealed that this improved performance stems from electron redistribution at the crystalline-amorphous interface, which enhances N 2 H 4 adsorption. These findings highlight the effectiveness of crystalline-amorphous interface engineering as a powerful strategy for the rational design and optimization of high-performance electrocatalysts.
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CARBON
·
2017
·
IF 6.337
Dandan Su,Yuanyuan Zhang,Zhijie Wang,Qijin Wan,Nianjun Yang
To decorate graphene nano platelets (GNPs) with uniform, non-aggregated, and well-distributed gold nanoparticles (Au NPs) as well as to improve the stability of GNPs on the electrode surface, a one step in situ co-electrodeposition procedure has been developed using a mixture of sol-gel, β-cyclodextrin (β-CD), and the gold precursor of HAuCl 4 . The in situ co-electrodeposited Au NPs have been characterized using scanning electron microscope and transmission electron microscope. Based on the composite of sol-gel, β-CD, Au NPs, and GNPs, a modified electrode has been constructed. After its characterization using voltammetry and impedance, voltammetry of 4-nonylphenol has been investigated on such an electrode, revealing an irreversible, adsorption-controlled, one-electron-and-one-proton involved oxidation process . The oxidation peak current is much enhanced. This enhancement is interpreted as a synergistic effect among GNPs, Au NPs, sol-gel, and β-CD. Using this electrode, a wide linear range (0.01–1.0 μM) and a low detection limit (down to 3.0 nM) for the monitoring of 4-nonylphenol have been achieved. Such a stable electrode is therefore promising for the reproducible and sensitive monitoring of 4-nonylphenol in the environment.
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Solar RRL
·
2019
·Vol. 4
·期 1
·1900410
·
IF 0
Qiong Yan,Shuying Cheng,Xue Yu,Hongjie Jia,Junjie Fu,Caixia Zhang,Qiao Zheng,Sixin Wu
Partial cation substitution is an effective way to inhibit defects and carrier recombination, which can improve the efficiency of Cu 2 ZnSn(S,Se) 4 (CZTSSe) solar cells. Herein, flexible Cu 2 Zn 1− x Cd x Sn(S,Se) 4 ( x = 0–15%) solar cells are fabricated on Mo foils with partial Cd substitution for Zn via a green solution-process. The best device performance can be achieved when Cd/(Zn + Cd) = 8%, with an efficiency up to 6.49% and a significantly improved device repeatability. The E U decreases from 24 to 15 meV, indicating that antisite defects and band tailings are effectively suppressed. C – V data reveal that W d and V bi are enhanced after doping Cd, resulting in a stronger built-in electric field which facilitates Fermi-level splitting and hence increases band bending of the absorber toward the junction interface. Furthermore, the mechanism of current shunting is studied using an equivalent circuit model with three parallel current pathways to fit J – V curves. The key parameters for the solar cell diode such as A , J 0 , and R sh are significantly improved by partially substituting Zn with Cd, demonstrating that current shunting loss is suppressed and the junction quality is improved, resulting in a significant improvement in device repeatability.
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CHEMISTRY & BIODIVERSITY
·
2026
·Vol. 23
·期 6
·e71435
·
IF 2.9
Xu-Xiang Zhang,Zi-Teng Wang,Wei Yu,Li-Jing Min,Zi-Yuan Yang,Na-Bo Sun,Xing-Hai Liu
A novel series of 2,3-dimethyl-8-fluoro-6-tert-butylquinoline-4-ester derivatives ( 5a–5p ) were designed and synthesized based on a quinoline scaffold. Their structures were confirmed by 1 H NMR, 1 3 C NMR, IR, and HRMS, and compound 5g was further characterized by single-crystal x-ray diffraction. The in vitro antifungal activities of the target compounds were evaluated against ten phytopathogenic fungi, with tebufloquin as the positive control. Several derivatives showed selective activity against Magnaporthe oryzae , among which compounds 5j , 5l , and 5o exhibited 88.9% inhibition at 50 ppm. Preliminary structure–activity relationship analysis suggested that electron-withdrawing substituents on the benzoyl moiety were favorable for activity. Hirshfeld surface analysis, DFT calculations, ADMET prediction, and molecular docking were further performed to investigate the structural features, electronic properties, and possible binding mode of the representative active compound. These results provide useful guidance for the further optimization of fluorinated quinoline-4-ester derivatives as candidate fungicides. Graphical A series of fluorinated quinoline-4-ester derivatives is designed and synthesized based on the tebufloquin scaffold. Several compounds exhibit excellent selective inhibition (88.9%) against Magnaporthe oryzae . Structure–activity relationship analysis reveals that electron-withdrawing substituents on the benzoyl moiety favor activity. DFT calculations, ADMET prediction, and molecular docking provide insights into electronic properties and binding modes.
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JOURNAL OF ASIA-PACIFIC ENTOMOLOGY
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2022
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IF 1.58
Shan-shan Gao,Yong-lei Zhang,Kun-peng Zhang,Xing-yun Wang,Qing-bo Tang,Yuan-chen Zhang
The terpene, terpinen-4-ol (T4ol), exhibits contact toxicity in Tribolium castaneum . However, the molecular mechanisms underlying this toxicity have not been elucidated. This study examined changes in the expression of four classic enzymes after exposure of T. castaneum to T4ol. Acetylcholinesterase and glutathione S-transferase activities were markedly inhibited after exposure to T4ol, while that of the detoxifying enzyme cytochrome oxidase P450 increased markedly. Carboxylesterase activity did not show significant changes. Furthermore, RNA sequencing revealed 260 differentially expressed genes (DEG) between the T4ol-treated and control samples, and qRT-PCR was used to validate the RNA-Seq data. The Gene Ontology analysis classified the DEGs into 36 functional groups, including the immune system processes, response to stimulus, and developmental processes. T4ol altered the response to stimulus and the immune system process of beetles by inducing the expression of the genes Stabilin-1, Attacin 1, and Defensin 1. Furthermore, the DEGs receptor tyrosine kinase Torso-like protein ( RTKTsl ), Frizzled 4 ( Fz4 ), Protein Wnt-5b, Ecdysone-induced protein 78C ( E78 ), Zinc finger protein GLIS1 ( ZFPGLIS1 ) were classified as participating in beetle development, and Fz4 and Protein Wnt-5b also mapped to the Wnt signaling pathway. This indicated that pathways associated with development are inhibited after exposure to T4ol. T4ol also induced CYP9Z6 / GSTs7 overexpression, and RNAi targeting these genes significantly increased larvae mortality on T4ol exposure, supporting the participation of CYP9Z6 / GSTs7 in the response to T4ol in T. castaneum . The results of this study will facilitate understanding of the toxic mechanisms of T4ol and provide a basis for controlling the pests of stored products.
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ACS Applied Materials & Interfaces
·
2022
·
IF 10.383
Xia Chen,Jihuai Wu,Guodong Li,Yitian Du,Qi Chen,Chunyan Deng,Yuan Xu,Sijia Zhu,Fangfang Cai,Juanmei Liu,Yuelin Wei,Yunfang Huang
The rapid development of perovskite solar cells (PSCs) makes it one of the most competitive photovoltaic devices in the field of new energy. However, the suboptimal performance and poor stability caused by numerous defects are still the main factors limiting the development of PSCs. Herein, a polarized molecule additive of 4-(aminomethyl) benzonitrile hydrochloride (AMBNCl) is introduced into perovskite. Owing to its special polar electron density distribution, −C≡N group, −NH3+ terminal, and Cl– ions, the modification of AMBNCl can improve the quality of perovskite crystal growth, passivate the defects of Pb2+, adjust the energy level array between the perovskite layer and hole-transport layer, and alleviate the carrier nonradiative recombination. As a result, the AMBNCl-modified device achieves a champion efficiency of 23.52%. The unpacked device still maintained 91.2% of its original efficiency after storing in an air environment (RH ∼40%, 25 °C) for 50 days.
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DESALINATION
·
2022
·
IF 11.211
Rui Wu,Yanyan Tan,Fangang Meng,Yuanyuan Zhang,Yu-Xi Huang
Membrane distillation (MD) is promising desalination technology for hypersaline wastewater treatment. However, traditional MD membranes are subject to low vapor flux and mineral scaling. In this study, we report the fabrication of a composite membrane composed of polyvinylidene fluoride (PVDF) and metal azolate framework-4 (MAF-4) via electrospinning. The highly porous MAF-4 provides additional vapor transfer channels and better heat insulation , thereby significantly increasing the membrane flux compared to a bare electrospun PVDF membrane. The surface chemistry of the MAF-4 surface is further tailored with fluorinated functional groups through the coordination between the fluorinated molecule and the surface Zn atom. This surface modification changes the surface wettability of the MAF-4 and thus improves the membrane scaling resistance. This study demonstrates a universal approach for preparing high flux and scaling-resistant MD membranes. In addition, the tunable surface property of MAF-4 can also be utilized to design and fabricate other types of membrane surfaces by coordinating different functional molecules.
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JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
·
2022
·
IF 5.141
Aijing Wang,Minggang Tian,Yujing Zuo,Zhiming Gou
Silicone-containing polymers have broad application prospects in the detection of many analytes due to their unique fluorescence properties. Environmental pollutants are very complex, which have prompted researchers to explore different detection methods. In this report, two kinds of polymers were synthesized via Heck-reaction between tetramethyltetravinylcyclotetrasiloxane (D 4 vi ) and carbazole derivatives. The polymers showed excellent fluorescent properties and exhibited high sensitivity to 4-nitrophenol (4-NP) and Fe 3+ in solution. Furthermore, the polymers still showed high sensitivity for Fe 3+ in living cells. We estimate that the cyclic structure of D 4 vi and carbazole structure will serve as responsive sites for Fe 3+ and 4-NP, respectively. The frontier molecular orbitals of polymers were calculated by Materials Studio and the effect of the cyclic structure of D 4 vi on their responsiveness had been discussed. The design idea of the polymer sensors can provide a new direction for the synthesis of multi-response polymer fluorescent probes.
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Electrocatalysis
·
2021
·Vol. 13
·期 1
·81-90
·
IF 2.713
Yang Yadan,Wei Xuefeng,Miao Juan,Zhang Ruichang,Xu Hang,Liu Junhui,Zhu Shufa
Electrochemical redox is an effective method to degrade halogenated organic pollutants (HOPs). Herein, highly dispersed Pd-polypyrrole (Pd-PPy) catalysts were synthesized by a facile one-step polymerization method. The morphology and phase structure of the catalysts were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS). The electrochemical redox of 4-fluorophenol (4-FP) was conducted in a single-chamber reactor with Pd-PPy as a moveable catalyst. The effects of the initial solution pH, constant current, and supporting electrolyte on the degradation of 4-FP were investigated. The removal efficiency of 4-FP was 84.6% after 2 h under an initial solution pH of 2.5 and an applied current density of 2.0 mA/cm 2 . The mechanism of 4-FP degradation was inferred, including the defluorination of 4-FP on the cathode and oxidation of 4-FP and phenol on the anode. The degradation of 4-FP in the Pd-PPy-mediated reactor showed lower energy consumption and higher removal efficiency. The degradation efficiency of 4-FP had almost no change after 20 cycles of experiments, which indicates the good durability of the prepared Pd-PPy catalysts. Graphical abstract
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