New Journal of Chemistry最新文献_第8页

Anchor group effects in ruthenium(ii) photosensitizers bearing N-heterocyclic carbene and polypyridyl ligands for DSSCs: a computational evaluation† 用于 DSSC 的 N-杂环羰基和多吡啶配体钌 (II) 光敏剂中的锚基效应：计算评估

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ03729D

Angelina Mary and Abbas Raja Naziruddin

{"title":"Anchor group effects in ruthenium(ii) photosensitizers bearing N-heterocyclic carbene and polypyridyl ligands for DSSCs: a computational evaluation†","authors":"Angelina Mary and Abbas Raja Naziruddin","doi":"10.1039/D4NJ03729D","DOIUrl":"10.1039/D4NJ03729D","url":null,"abstract":"In this work, we evaluate the bonding characteristics and interfacial electron transfer dynamics of three heteroleptic ruthenium photosensitizers featuring different terpyridine (tpy) acceptor end configurations through quantum-chemical calculations. These photosensitizers feature tpy ligands with a mono/tricarboxylic acid or a phenyl-carboxylic acid anchor and a trans-disposed –NCS and N-heterocyclic carbene ligand in a C^N donor set. Adiabatic transitions reveal significant overlap between higher-excited and ground-state orbitals and correlate with the experimentally observed anti-Kasha fluorescence. In all complexes, two carboxylate-O atoms of the central anchor effectively bind with TiO2 by bridging two titanium sites. However, appending an additional anchor on each peripheral pyridine of tpy renders binding through only one anchor's –C<img>O atom to TiO2. Contrary to the complex bearing three anchors, those featuring monocarboxylate-functionalized tpy exhibit faster electron injection within 100 fs. In all, this study provides insights into the photosensitization attributes of the ruthenium complexes for dye-sensitized solar cells.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hybridization of magnetic MOF composites with 3D terminal carboxyl hyperbranched polymers for dye wastewater treatment 磁性 MOF 复合材料与三维末端羧基超支化聚合物杂化用于染料废水处理

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ03570D

Yuan Zhao, Yinhua Liu, Ling Shen, Junhui Liu, Mengcheng Zhu, Xuan Wang, Pengju Zhao, Hang Xu and Qianlong Fan

{"title":"Hybridization of magnetic MOF composites with 3D terminal carboxyl hyperbranched polymers for dye wastewater treatment","authors":"Yuan Zhao, Yinhua Liu, Ling Shen, Junhui Liu, Mengcheng Zhu, Xuan Wang, Pengju Zhao, Hang Xu and Qianlong Fan","doi":"10.1039/D4NJ03570D","DOIUrl":"10.1039/D4NJ03570D","url":null,"abstract":"To enhance the physical and chemical properties and stability of magnetic MOFs, and to improve their adsorption and reuse performance, an innovative modification strategy involving hybridization with three-dimensional (3D) terminal carboxyl hyperbranched polymers was employed. A novel polymer composite material, Fe3O4@MOF/HBPC, was synthesized and its morphological characteristics were analyzed. The adsorption properties of Fe3O4@MOF/HBPC were tested by removing Malachite Green (MG) from aqueous solutions. Various influencing factors, including dosage, pH, and temperature, as well as adsorption kinetics, isotherms, and thermodynamics were investigated. The results showed that the stretching vibration peaks of Fe3O4@MOF/HBPC appeared at 1708 cm−1, 1408 cm−1, 1278 cm−1, 1112 cm−1, and 543 cm−1, corresponding to the C<img>O, –COO−, O–H, C–O, and Fe–O bands, respectively. Fe3O4@MOF/HBPC exhibited a negative charge and a spherical structure. The composite material contained the elements O, C, Fe, and N, and the assembly process had a minimal impact on the crystal structure. For MG removal, the optimal reaction conditions were a dosage of 20 mg and pH 6. The adsorption process followed a pseudo-first-order kinetic model and a Langmuir isotherm model, and it was found to be endothermic and spontaneous, involving both physical and chemical adsorption. Regarding recycling and reuse, Fe3O4@MOF/HBPC demonstrated a recycling efficiency of over 90.8%, with a removing efficiency of MG of above 87.5% after three cycles, indicating excellent stability and reusability.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Development of drug-induced gastrointestinal injury models based on ANN and SVM algorithms and their applications in the field of natural products† 基于 ANN 和 SVM 算法的药物诱发胃肠道损伤模型的开发及其在天然产品领域的应用

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ02680B

Wenqing Zhang, Mengjiao Zhou, Xingxu Yan, Siyu Chen, Wenxiu Qian, Yue Zhang, Xinyue Zhang, Guoxiang Jia, Shan Zhao, Yaqi Yao and Yubo Li

{"title":"Development of drug-induced gastrointestinal injury models based on ANN and SVM algorithms and their applications in the field of natural products†","authors":"Wenqing Zhang, Mengjiao Zhou, Xingxu Yan, Siyu Chen, Wenxiu Qian, Yue Zhang, Xinyue Zhang, Guoxiang Jia, Shan Zhao, Yaqi Yao and Yubo Li","doi":"10.1039/D4NJ02680B","DOIUrl":"10.1039/D4NJ02680B","url":null,"abstract":"The broad use of natural products and the accompanied incidences of gastrointestinal injury have attracted considerable interest in investigating the responsible toxic ingredients. Computer models are efficient tools to predict toxicity, but research on drug-induced gastrointestinal injury (DIGI) related to the use of natural products remains lacking. In the present study, a total of 1295 compounds were retrieved from SIDER and AdisInsight databases to investigate whether they cause diseases such as colitis, intestinal perforation, intestinal obstruction, irritable bowel syndrome, intestinal bleeding, inflammatory bowel disease, colon cancer, colorectal cancer and duodenal ulcer as datasets. The ANN and SVM algorithms were evaluated to construct a series of classification prediction models, and finally, a computer model was built based on an ANN algorithm to rapidly screen DIGI induced by natural products. A dataset containing 201 toxic components was established, and the ANN model was used to screen 104 potential DIGI ingredients. Finally, based on molecular docking and CCK-8 methods, the intestinal injury effects of veratramine, emodin and euphobiasteroid were verified. The results of the molecular docking showed that these three components could bind well with the intestinal injury targets PIK3CA, SLC9A3, ACTG2 and HSP90AA1. According to NCM-460 cell experiments, the IC50 values of veratramine, emodin and euphobiasteroid were 75.13, 340.9 and 339.6 μmol L−1, respectively. The study findings further proved the accuracy of the ANN model in screening DIGI components caused by natural products.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

One-step effervescent tablet-assisted dispersive solid-phase microextraction based on an l-cysteine-functionalized carbon-coated magnetic nanocomposite for the determination of iron and zinc ions in milk samples 基于 L-半胱氨酸功能化碳涂层磁性纳米复合材料的一步法泡腾片辅助分散固相微萃取法测定牛奶样品中的铁离子和锌离子

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ03236E

Jiahui Xu, Yujie Gu and Peipei Zhou

{"title":"One-step effervescent tablet-assisted dispersive solid-phase microextraction based on an l-cysteine-functionalized carbon-coated magnetic nanocomposite for the determination of iron and zinc ions in milk samples","authors":"Jiahui Xu, Yujie Gu and Peipei Zhou","doi":"10.1039/D4NJ03236E","DOIUrl":"10.1039/D4NJ03236E","url":null,"abstract":"In this study, a L-cysteine-functionalized carbon-coated magnetic nanocomposite (CoFe2O4/C@Cys) was effectively synthesized and employed as an adsorbent in effervescent tablet-assisted dispersive solid-phase microextraction (ET-DSPM) for enrichment of heavy metals (Fe(III) and Zn(II)). The as-prepared composites were extensively characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and vibrating sample magnetometer (VSM) techniques. The influence of various factors on the extraction efficiency of heavy metals was methodically examined in this study. After quickly transferring the effervescence tablet into the aqueous sample, the effervescent agent (sodium dihydrogen phosphate and sodium carbonate) simultaneously reacted and produced carbon dioxide (CO2). The in situ produced CO2 facilitated the dispersion of nanoparticles in the aqueous sample and significantly enhanced the extraction efficiency. Under the optimal parameters, the results showed that the CoFe2O4/C@Cys-ET-DSPM method displayed superior analytical performance for quantification of two heavy metals in milk samples with a preconcentration factor of 20, limits of detection (LODs) of 0.10–0.12 μg kg−1, recoveries of 77.1–101.7% and RSDs of 1.1–7.0%, respectively. The one-step extraction approach combined with an atomic absorption spectrometer exhibits promising potential for application in field analysis.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253125","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modulating the nonlinear optical properties of TIDC-Cl by varying the terminal units† 通过改变终端单元调制 TIDC-Cl 的非线性光学特性

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ03433C

Cheng Ma, Lijing Gong, Wanfeng Lin, Jinkai Lv and Huan Guo

{"title":"Modulating the nonlinear optical properties of TIDC-Cl by varying the terminal units†","authors":"Cheng Ma, Lijing Gong, Wanfeng Lin, Jinkai Lv and Huan Guo","doi":"10.1039/D4NJ03433C","DOIUrl":"10.1039/D4NJ03433C","url":null,"abstract":"Due to the widespread application of nonlinear optical materials, the design and synthesis of such materials with excellent performance has always been a research hotspot. In this paper, based on the reported TIDC-Cl, five new molecules were designed by introducing donor or acceptor units and their combination. By utilizing density functional theory and time-dependent density functional theory, the linear and nonlinear optical properties of molecules TIDC-Cl and 1–5 were investigated in detail. It was found that except for molecule 1, they are all narrowband compounds (1.41–2.22 eV), and their absorption spectra underwent a red shift, especially for molecules 2 and 4, which have reached the infrared region at long wavelengths. Molecule TIDC-Cl is a candidate for bipolar transport materials and molecules 2–5 are expected to serve as electron transport materials. Given that the studied molecules all have a large first hyperpolarizability, especially molecule 5, which is 807 times larger than that of the organic urea molecule, they are expected to serve as high-performance nonlinear optical materials. In addition, the origin of nonlinearity was studied through DR analysis, hyperpolarizability density analysis and the unit sphere representation method. The discussion of frequency-dependent (hyper)polarizability indicates that the frequency dispersion of the first hyperpolarizability appears in the studied molecules. It is hoped that this study will better promote the understanding of the nonlinear optical response of push–pull materials and pave the way for the development of high-tech nonlinear optical materials.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Photocatalytic degradation of azo dye wastewater promoted by inorganic acid post-treated carbon nitride† 无机酸后处理氮化碳促进光催化去除偶氮染料废水

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ03511A

Xia Zhang, Haoyu Zhang, Han Zhang, Liman Peng and Shushu Huang

{"title":"Photocatalytic degradation of azo dye wastewater promoted by inorganic acid post-treated carbon nitride†","authors":"Xia Zhang, Haoyu Zhang, Han Zhang, Liman Peng and Shushu Huang","doi":"10.1039/D4NJ03511A","DOIUrl":"10.1039/D4NJ03511A","url":null,"abstract":"A series of inorganic acid post-treated carbon nitride was synthesized to regulate the electronic structure, surface properties and then improve the photocatalytic activity. Carbon nitride displayed a thinner and smaller nanosheet structure after acid post-treatment, which could provide more exposed active sites and improve the charge carrier separation. The electronic band gap structure revealed that the phosphoric acid-treated sample (HP-CN) had a more positive valence band edge, endowing it with a higher oxidation ability. Furthermore, electron spin resonance (EPR) and transient photoinduced voltage (TPV) analyses demonstrated that the acid-treated carbon nitride had a higher electron–hole pair separation and transfer efficiency, thus boosting the photocatalytic performance. HP-CN possessed an optimal removal efficiency of 87.7% towards Reactive Brilliant Red X-3B (RBR X-3B), which was 1.62 times that of g-C3N4. Moreover, HP-CN showed an outstanding stability and satisfactory ability to remove RhB (rhodamine B) and TC (tetracycline), proving its potential application in environmental remediation. The photocatalytic mechanism measurement indicated that photogenerated h+, ˙O2− and ˙OH played critical roles during photocatalytic RBR X-3B decomposition.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study on the application of hollow mesoporous polydopamine as a nanoparticle drug carrier in tumor combination therapy 中空介孔聚多巴胺作为纳米药物载体在肿瘤联合治疗中的应用研究

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ03153A

Qingyue Yin, Liang Xu, Zekun Chen, Yidan Cui, Wenjing Zhao, Fukang Geng and Caihong Tao

{"title":"Study on the application of hollow mesoporous polydopamine as a nanoparticle drug carrier in tumor combination therapy","authors":"Qingyue Yin, Liang Xu, Zekun Chen, Yidan Cui, Wenjing Zhao, Fukang Geng and Caihong Tao","doi":"10.1039/D4NJ03153A","DOIUrl":"10.1039/D4NJ03153A","url":null,"abstract":"In combination therapy for tumors, combined components can play synergistic roles while leveraging their respective therapeutic advantages, but there are still some challenges in the development of nanomaterials for multimodal combination therapy for tumors. In this study, a novel targeted nanoparticle drug-delivery platform (HMPDA@Ce6/DOX@AMC) based on hollow mesoporous polydopamine (HMPDA) was designed for the synergistic treatment of tumors. HMPDA with a cavity structure was used to load the anticancer drug doxorubicin hydrochloride (DOX) and the photosensitizer chlorin e6 (Ce6). In the acidic tumor microenvironment, under the irradiation of a 660 nm laser, the carrier released Ce6 and DOX as a rapid response while producing cytotoxic reactive oxygen species (ROS). Next, the immunomodulator CpG, anticancer gene miR-145, and S6-aptamer were linked and named as AMC. The S6-aptamer was used for the accurate targeting of chemotherapy drugs to target cancer cells, and CpG was used for immunotherapy (IMT) by enhancing anti-tumor immune response. It was found that the average loading of DOX and Ce6 on the nanocarriers reached 242.65 mg g−1 and 90.86 mg g−1, respectively. Using the indicator 1,3-diphenylisobenzofuran (DPBF), it was detected that the prepared nanocarriers could produce ROS under the irradiation of a specific laser wavelength, and the yield was positively correlated with the irradiation time. Cytotoxicity experiments showed that the nanocarriers had an obvious inhibitory effect on 4T1 cells. The designed nanodrug-delivery system had a stronger tumor inhibition ability than single therapies under the combination of multiple therapies and is expected to achieve accurate targeting and enhanced treatment of early tumors.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Highly-sensitive detection and efficient recovery of silver ions by water-soluble sulfur quantum dots† 水溶性硫量子点对银离子的高灵敏检测和高效回收

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ02246G

Xinjie Jia, Wei Lei, Weijia Jiang and Yugao Wang

{"title":"Highly-sensitive detection and efficient recovery of silver ions by water-soluble sulfur quantum dots†","authors":"Xinjie Jia, Wei Lei, Weijia Jiang and Yugao Wang","doi":"10.1039/D4NJ02246G","DOIUrl":"10.1039/D4NJ02246G","url":null,"abstract":"The treatment and resource utilization of solid waste and wastewater are becoming increasingly important. In this study, we propose a method to synthesize sulfur quantum dots using coked sulfur paste as raw material, which produced sulfur quantum dots with good water solubility, good dispersibility and stable luminescence performance. The synthesized sulfur quantum dots were used as a fluorescent probe for sensitively detecting low concentrations of silver ions (Ag+) based on the principle of fluorescence quenching. The detection method has a wide detection range (0–160 μM) with the lowest limit of detection of 7.1 μM and no quenching effect in the presence of 11 common ions, thus enabling the highly selective detection of silver ions. Moreover, a new method for the recovery of silver involving the strong bonding between sulfur quantum dots and silver ions was developed, i.e., even a low concentration of silver ions (under 200 μM) in industrial wastewater was converted into silver sulfide (Ag2S) and silver sulfate (Ag2SO4) for recovery. Results show that the average recovery rate reached 99.03% in the aqueous environment in the presence of five types of hetero-ions, namely, Na+, K+, Ca2+, Mg2+ and Al3+, showing both high efficiency and selectivity. This investigation realized the resourceful utilization of coked sulfur paste and provides a new pathway for the detection and recovery of low concentrations of silver in industrial wastewater.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Over-oxidized Mo3Se4 enriched with selenium: an anode for high performance Li-ion batteries† 富含硒的过氧化 Mo3Se4：高性能锂离子电池的阳极

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-18 DOI: 10.1039/D4NJ02976C

Rohan S. Kamat, Chetana U. Mulik, Xijue Wang, Chinmayee Padwal, Lata D. Jadhav and Deepak P. Dubal

引用次数: 0

Interaction mechanism studies of 1H-tetrazole derivatives and nitrocellulose. Part 1: introduction of amino groups on C and N atoms† 1H 四氮唑衍生物与硝化纤维的相互作用机理研究。第 1 部分：在 C 原子和 N 原子上引入氨基

IF 2.7 3区化学

New Journal of Chemistry Pub Date : 2024-09-16 DOI: 10.1039/D4NJ01763C

Jianwei Zhang, Chengming Bian, Ling Chen and Weidong He

引用次数: 0