Chemical Papers最新文献_第4页

On analysis of the sodium gold networks through curve fitting statistical method 用曲线拟合统计方法分析钠金网络

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-13 DOI: 10.1007/s11696-025-03914-y

Khawlah Hamad Alhulwah, Muhammad Faisal Hanif, Nasreen Ebrahim Almohanna, Muhammad Kamran Siddiqui, Muhammad Farhan Hanif

{"title":"On analysis of the sodium gold networks through curve fitting statistical method","authors":"Khawlah Hamad Alhulwah, Muhammad Faisal Hanif, Nasreen Ebrahim Almohanna, Muhammad Kamran Siddiqui, Muhammad Farhan Hanif","doi":"10.1007/s11696-025-03914-y","DOIUrl":"10.1007/s11696-025-03914-y","url":null,"abstract":"<div>Sodium gold structure in which sodium (Na) undergoes bonding with gold (Au), due to many special features in material science and nanotechnology. Disodium gold structure ((Na_{2}Au)) can catalyze the chemical reaction, particularly in organic syntheses. The fabrication of gold nanoparticles is concerned with electronics and sensor applications. It is still being researched because of its electrical conductivity properties in energy storage systems. In this paper, we calculate the complex relation between a network of topological indices and the Gibbi’s energy. Using a curve-fitting model, we predict and interpret the Gibbi’s energy, a key thermodynamic parameter dictating stability and reactivity for disodium gold structure, taking into consideration several topological indices. Curves fitted in MATLAB were based on rationality, linearity, and non-linearity using several methods. Using a systematic correlation, we find patterns and relationships between the Gibbs energy and topological descriptors such as the fourth and fifth Zagreb index, Randic, and the atom bond connectivity. In particular, Gibbs energy shows nonlinear dependencies on a number of topological indices, pointing to the complexity of the molecular interactions in disodium gold networks. These findings have enhanced not only the theoretical understanding of topological indices but also provided tools of practical use in predicting thermodynamic behaviors of molecular systems.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 4","pages":"2159 - 2175"},"PeriodicalIF":2.2,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Bi3+ and Fe3+ Co-doped nanohydroxyapatite as an effective photocatalyst driven by visible light for methyl orange degradation Bi3+和Fe3+共掺杂纳米羟基磷灰石作为可见光驱动下降解甲基橙的有效光催化剂

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-12 DOI: 10.1007/s11696-025-03940-w

Dagne Bayih Adamu, Enyew Zereffa, Teshome Abdo Segne

{"title":"Bi3+ and Fe3+ Co-doped nanohydroxyapatite as an effective photocatalyst driven by visible light for methyl orange degradation","authors":"Dagne Bayih Adamu, Enyew Zereffa, Teshome Abdo Segne","doi":"10.1007/s11696-025-03940-w","DOIUrl":"10.1007/s11696-025-03940-w","url":null,"abstract":"<div>One of the major issues facing the world today is water contamination. The substitution of metal ions in the hydroxyapatite structure enhances its application for water treatment. Thus, this work applied Bi3+ and Fe3+ co-doped hydroxyapatite nanomaterials for the investigation of methyl orange dye photocatalytic degradation. Incorporations of Bi3+ and Fe3+ ions in the HA structure dramatically changed the light absorption property and the optical bandgap, due to the occurrence of the different electronic transitions of the dopant ions. In addition, the modification brings change in crystallite as well as particle size of HA nanomaterial. Elemental composition analysis inferred that the Ca/P ratio decreased as the dopants were introduced in the crystal system, which confirms direct replacement of Ca2+ ions. The co-doped HA nanomaterials showed better photocatalytic degradation of MO dye over the pristine HA due to the synergistic roles of Fe3+ and Bi3+ ions. It was observed that 98.57% methyl orange was degraded at 180 min of irradiation time using 0.6 g/L of the nanomaterial. Thus, Bi3+ and Fe3+ co-doped HA nanomaterials can be considered competent heterogeneous photocatalysts for the degradation of azo dyes.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 4","pages":"2437 - 2452"},"PeriodicalIF":2.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Ultrasensitive MXene-based electrochemical biosensor for squamous cell carcinoma antigen detection 基于mxene的超灵敏电化学生物传感器用于鳞状细胞癌抗原检测

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-12 DOI: 10.1007/s11696-025-03919-7

Ju Jin, Xiaoqing Fang, Aixue Chen, Jingjing Wang

引用次数: 0

The effect of synthesis methods on cation mixing degree in cobalt-free, nickel-rich NMA materials 合成方法对无钴富镍NMA材料中阳离子混合度的影响

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-11 DOI: 10.1007/s11696-025-03935-7

Fadila El Kouihen, Mohamed Chakir, Abdessamad Faik

{"title":"The effect of synthesis methods on cation mixing degree in cobalt-free, nickel-rich NMA materials","authors":"Fadila El Kouihen, Mohamed Chakir, Abdessamad Faik","doi":"10.1007/s11696-025-03935-7","DOIUrl":"10.1007/s11696-025-03935-7","url":null,"abstract":"<div>Cobalt plays a vital role in conventional cathode active materials (CAM) by stabilizing their crystal structure and prevents Li/Ni cation mixing. However, the cobalt content of cathode materials used in lithium-ion batteries must be reduced or eliminated due to the scarcity of cobalt resources, high price fluctuations, and other factors like its toxicity and some environmental and ethical concerns. To generate superior cathode materials for lithium-ion batteries at a cheaper cost and higher energy density, researchers have identified nickel-rich and cobalt-free cathode materials as their primary targets. This study examines how synthesis methods influence the properties of Ni-rich cathode materials, focusing on cation mixing, a key factor in electrochemical degradation and structural instability of LiNi0.8Mn0.15Al0.05O2 (NMA). Using solgel and coprecipitation methods, we synthesized cobalt-free, nickel-rich NMA and characterized its crystalline phases through XRD, SEM, Raman, FTIR, ICP, and BET techniques. XRD showed that coprecipitation achieved higher crystallinity with well-defined peaks. SEM revealed that coprecipitation produced uniform particles, whereas solgel yielded irregular shapes with wider size distribution. ICP confirmed that coprecipitation closely matched the theoretical Ni:Mn:Al ratio (0.8:0.15:0.05), and BET analysis indicated a surface area of 1.36 m2/g) of NMA performed via solgel method. These results highlight the superior crystallinity, particle uniformity, and compositional accuracy of coprecipitation, making it more effective for enhancing electrochemical stability and efficiency.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 4","pages":"2411 - 2420"},"PeriodicalIF":2.2,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Exploring the corrosion mitigation potential of N and O containing hetroatomic framework for aluminium surface: integration of experimental and theoretical approaches 探索铝表面含N和O的异原子框架的缓蚀潜力：实验和理论方法的整合

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-11 DOI: 10.1007/s11696-024-03871-y

Meng Xianwei, Yin Caihong, Kang Renmu, Hu Yao, Huang Xusheng, Liu Shiduo

{"title":"Exploring the corrosion mitigation potential of N and O containing hetroatomic framework for aluminium surface: integration of experimental and theoretical approaches","authors":"Meng Xianwei, Yin Caihong, Kang Renmu, Hu Yao, Huang Xusheng, Liu Shiduo","doi":"10.1007/s11696-024-03871-y","DOIUrl":"10.1007/s11696-024-03871-y","url":null,"abstract":"<div>Despite the simultaneous presence of organic materials may have technical advantages in shielding delicate metallic objects from corrosive conditions, little is known concerning the way organic compounds interact and the way the functional protective film is formed. For this purpose, pyrazole-pyran-pyrimidine derivative (PPP) was synthesized and employed as potential anti-corrosive inhibitor for aluminium (Al) in 1 M HCl. The results demonstrate that PPP has inhibitory efficiency of 96.8% at 400 mg/L. The PPP adsorption on the surface of Al follows the Langmuir adsorption isotherm, which takes into account both chemisorption and physisorption. Electrochemical impedance spectroscopy (EIS) results demonstrate that charge transfer resistance and double-layer capacitance increases and decreases with the addition of PPP. The adsorption of PPP was confirmed by the atomic force microscopy (AFM), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and contact angle micrographs. Furthermore, density functional theory (DFT) and molecular dynamic simulation (MD) study supports the adsorption potential of PPP over the Al (111) and Al2O3 (111) surfaces.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1507 - 1521"},"PeriodicalIF":2.2,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Evaluation of easily separated natural clay as an ultrafast adsorbent for cationic toxic dye 易分离天然粘土作为阳离子毒性染料超快吸附剂的评价

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-10 DOI: 10.1007/s11696-025-03923-x

Aymn Yaseen Sharaf Zeebaree, Safwan Jasim Sultan, Awaz Sayfallah Sami, Bunian Arkan Shareef, Samie Yaseen Sharaf, Rzgar Farooq Rashid, Osam Ismail Haji Zebari, Kaiwan K. Fatah

{"title":"Evaluation of easily separated natural clay as an ultrafast adsorbent for cationic toxic dye","authors":"Aymn Yaseen Sharaf Zeebaree, Safwan Jasim Sultan, Awaz Sayfallah Sami, Bunian Arkan Shareef, Samie Yaseen Sharaf, Rzgar Farooq Rashid, Osam Ismail Haji Zebari, Kaiwan K. Fatah","doi":"10.1007/s11696-025-03923-x","DOIUrl":"10.1007/s11696-025-03923-x","url":null,"abstract":"<div>Natural clay is considered one of the most attractive substances due to its broad applications and environmental benignity. In this work, Kurdistan montmorillonite clay (KMC) has been easily separated from the soil without any chemical treatment. It is employed as an efficient adsorbent for removing the cationic toxic dyes from the influent. Different methods, such as BET, FESEM, TEM, UV–VIS, XRD, XRF, XPS, and Zeta potential, have been applied to study how well clay works. In an effort to match the isothermal data, Langmuir, Freundlich, Temkin, and Dubinin–Radushkevich equations were used. The experimental findings have shown that a Langmuir isotherm equation provides a good fit for the equilibrium data (R2 = 0.999). The rate parameters were assessed using pseudo-first-order, pseudo-second-order, intra-particle diffusion, and liquid film diffusion equations and were consistent with the pseudo-second-order kinetic model (R2 = 0.999). Additionally, the results revealed that the clay exhibited a high adsorption capacity (2.45 mg/g) and removal for methylene blue (MB) dye (98%) in one minute. The outcomes show that KMC effectively adsorbs MB dye and may be used as a low-cost substitute in wastewater treatment to get rid of cationic dyes.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 4","pages":"2267 - 2286"},"PeriodicalIF":2.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Computational insights and predictive models for lung cancer molecular structures 肺癌分子结构的计算见解和预测模型

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-10 DOI: 10.1007/s11696-025-03894-z

Yeliz Kara, Yeşim Sağlam Özkan, Micheal Arockiaraj

{"title":"Computational insights and predictive models for lung cancer molecular structures","authors":"Yeliz Kara, Yeşim Sağlam Özkan, Micheal Arockiaraj","doi":"10.1007/s11696-025-03894-z","DOIUrl":"10.1007/s11696-025-03894-z","url":null,"abstract":"<div>The structure-based investigation of the chemical and physical attributes of drugs administered for treating various forms of cancer has gained significant attention, particularly through the implication of topological indices derived from the molecular characteristics of the compounds. A deeper understanding of chemical and physical properties is crucial for drug development, and in this direction, topological indices help bridge the gap between chemistry and the pharmaceutical industry by providing a cost-effective way to determine the physical properties of molecules. This study aims to investigate the topological polynomials and indices of a series of drugs that are employed for the lung cancer treatment. These include adagrasib, alectinib, brigatinib, crizotinib, dacomitinib, entrectinib, gefitinib, lorlatinib, pralsetinib, and sotorasib. A QSPR analysis has been conducted to ascertain the mathematical relationship between the chemical and physical properties of drugs and their topological indices, including exact mass, molecular weight, heavy atom count, complexity, molar refractivity, and polarizability. The topological indices applied to the drugs under consideration exhibit a favorable correlation with the physicochemical properties in this context. Furthermore, a comparison is made between the actual values and those predicted by the QSPR models discussed.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1869 - 1878"},"PeriodicalIF":2.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Structural modification of tryptamine derivative bearing 2-(thiazol-4-yl)acetamide from Polyphaga plancyi as potential fungicidal agents 含2-（噻唑-4-基）乙酰胺的多食菌色胺衍生物的结构修饰

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-10 DOI: 10.1007/s11696-025-03932-w

Hailiang Long, Yong-Ming Yan, Danling Huang, Yong-Xian Cheng

{"title":"Structural modification of tryptamine derivative bearing 2-(thiazol-4-yl)acetamide from Polyphaga plancyi as potential fungicidal agents","authors":"Hailiang Long, Yong-Ming Yan, Danling Huang, Yong-Xian Cheng","doi":"10.1007/s11696-025-03932-w","DOIUrl":"10.1007/s11696-025-03932-w","url":null,"abstract":"<div>A N-phenylacetyl tryptamine derivative, isolated and identified from Polyphaga plancy, was used as a lead compound to carry out structural optimization for the exploration of fungicidal agents. Here we designed and synthesized a series of tryptamine derivatives bearing 2-(thiazol-4-yl)acetamide by a straightforward method. The results of biological experiments showed that most of the title compounds possessed potential fungicidal activities against Fusarium graminearum, Fusarium oxysporumn, Sclerotinia sclerotiorum, and Curvularia mebaldsii. Especially, PLS-12 provided the EC50 values of 23.5 mg/L, 24.7 mg/L, and 27.4 mg/L against F. oxysporumn, F. graminearum, and S. sclerotiorum, respectively, whose activities were superior or similar to those of hymexazol. This is the first report on the application of plant protection using active derivatives from P. plancyi. It provides valuable scientific insights into the structural optimization and development of active substances derived from P. plancyi, and offers a novel structural precursor for the design of fungicidal molecules.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 4","pages":"2389 - 2400"},"PeriodicalIF":2.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Exploring hybrid phosphate compound C2H6NO+@H2PO4−: crystallography, optics, and bioactivity 探索杂化磷酸化合物C2H6NO+@H2PO4−：晶体学、光学和生物活性

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-10 DOI: 10.1007/s11696-025-03927-7

Abdellatif Rafik, Hafid Zouihri, Hassna Jaber, Asmaa Oubihi, Abdellah Zeroual, Taoufiq Guedira, Kholood A. Dahlous, Mohammad Shahidul Islam, Nivedita Acharjee, Mohammed Salah

{"title":"Exploring hybrid phosphate compound C2H6NO+@H2PO4−: crystallography, optics, and bioactivity","authors":"Abdellatif Rafik, Hafid Zouihri, Hassna Jaber, Asmaa Oubihi, Abdellah Zeroual, Taoufiq Guedira, Kholood A. Dahlous, Mohammad Shahidul Islam, Nivedita Acharjee, Mohammed Salah","doi":"10.1007/s11696-025-03927-7","DOIUrl":"10.1007/s11696-025-03927-7","url":null,"abstract":"<div>The hybrid organic–inorganic compound, designated as carboxyl methan aminium monophosphate or C2H6NO+. H2PO4− [Gly-MP], was synthesized through a controlled process involving gradual room temperature evaporation. The structural elucidation was achieved via a thorough examination using single-crystal X-ray diffraction, revealing an asymmetric unit comprising a tetrahedral H2PO4− ion and a deprotonated organic cation C2H6NO+, both residing in general positions. The establishment of crystal cohesion was facilitated by the formation of N–H…O hydrogen bonds between organic cations and inorganic anions, accompanied by H…H exchanges, contributing to the formation of a two-dimensional architecture. The intermolecular interactions and crystal packing of our compound were further investigated through Hirschfeld surface analysis. The electronic distribution of the (HOMO–LUMO) was theoretically rationalized using DFT, revealing a computed HOMO–LUMO gap of 6.48 eV. Experimental techniques including UV–Vis, FTIR, Raman spectroscopy, and computational methods yielded results in close agreement. The study underscores the limited biological activity of Gly-MP in the tested assays, emphasizing its restrained regulatory impact on observed responses. Furthermore, an assessment of the compound’s biological, antioxidant activity and insecticide test was conducted.</div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 4","pages":"2313 - 2335"},"PeriodicalIF":2.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Synthesis of electrospun polymer nanofiber membranes with TiO2 particles for the photocatalytic degradation of venlafaxine 光催化降解文拉法辛的TiO2聚合物纳米纤维膜的合成

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-07 DOI: 10.1007/s11696-025-03921-z

Beatriz C. Benuto, Sharise B. R. Berton, Milena P. Ferreira, Maria A. Silva, Paula P. Silva, Jomar Berton Junior, André M. S. Plath, Roberto de Matos

引用次数: 0