Inorganica Chimica Acta最新文献

{"title":"The effect of nitro group on the electrocatalytic hydrogen evolution of triaryl corrole tin (IV) complex","authors":"Gang Xu ,&nbsp;Jie Zeng ,&nbsp;Jia-Le Tao ,&nbsp;Yan-Fang Yao ,&nbsp;Hao Zhang ,&nbsp;Li-Ping Si ,&nbsp;Xin-Yan Xiao ,&nbsp;Hai-Yang Liu","doi":"10.1016/j.ica.2025.122749","DOIUrl":"10.1016/j.ica.2025.122749","url":null,"abstract":"<div><div>Finding inexpensive and easily available non-noble metal-based catalysts for electrocatalytic hydrogen evolution reaction (HER) is particularly important for energy conservation, emission reduction and environmental protection. In this paper, three novel tin (IV) 5,15-(bis-pentafluorophenyl)-10-(nitrophenyl) corroles (<strong>1</strong>, <strong>2</strong>, <strong>3</strong>) were synthesized, featuring <em>o</em>-, <em>m</em>-, and <em>p</em>-nitro groups at the 10-phenyl position. The electrocatalytic hydrogen evolution reactions (HER) of these complexes in organic and neutral aqueous systems were systematically investigated. Notably, all three complexes demonstrate significant catalytic activity for hydrogen evolution in both systems, and their catalytic performance follows the order <strong>1</strong> &gt; <strong>3</strong> &gt; <strong>2</strong>, which indicates that the electron-withdrawing effect of nitro group can significantly affect the catalytic property of tin complex. In the organic phase with TsOH or TFA as proton source, the electrocatalytic HER was found to undergo an “<em>E</em>-ECEC” pathway (E: electron transfer; C: chemical reaction). Furthermore, in the aqueous buffer solution, the TOF value is 92.39 h⁻¹ at an overpotential of 1038 mV.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"585 ","pages":"Article 122749"},"PeriodicalIF":2.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937405","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}

{"title":"Pyrimidine hydrazide-like Zn(II) coordination polymer as a fluorescent chemosensor for selective, sensitive and practice detection of 2,4-DNP and 4-NP","authors":"Xu-Ling Cui,&nbsp;Heng Xu,&nbsp;Qiang-Hong Yu,&nbsp;Kang-Jian Yin,&nbsp;Shun-Ping Zhao,&nbsp;Rong-Yi Huang","doi":"10.1016/j.ica.2025.122745","DOIUrl":"10.1016/j.ica.2025.122745","url":null,"abstract":"<div><div>Unusual luminescent zinc (II) coordination polymer (<strong>Zn (II)-CP</strong>) was synthesized from a new pyrimidine hydrazide (H₂L, N′- (pyrimidin-2-yl) benzo hydrazide) as a principal ligand and characterized by elemental analysis, infrared spectroscopy, and single-crystal X-ray diffraction. The <strong>Zn (II)-CP</strong> ([Zn₃(HL)₂Cl₄]_n) belonging to monoclinic crystal system with space group of <em>P</em>2₁<em>/n</em>, where the chelate ring structure was formed with the intervention strategy of the tetradentate ligand (HL⁻)and a one-dimensional (1D) infinite chain-shaped structure was also created by bridging Cl⁻ ligands. <strong>Zn(II)-CP</strong> displays the observed red emission with the maximum peak at 625 nm in solid state upon excitation at 300 nm. Subsequently, 2,4-dinitrophenol (2,4-DNP) / 4-nitrophenol (4-NP) in aqueous solution was identified and detected by the change of fluorescence intensity of <strong>Zn(II)-CP</strong>, and the K_sv value was 4.7402 × 10⁴ M⁻¹ / 5.5739 × 10⁴ M⁻¹. The calculated recovery rates in different water from nature were 100.07–100.46 % for 2,4-DNP and 99.89–101.50 % for 4-NP, which provides a new analytical approach for monitoring of 2,4-DNP and 4-NP in natural water. In addition, the binding detection mechanism of the complex towards 2,4-DNP or 4-NP were analyzed by PXRD diffraction, spectral experiments and theoretical calculation(DFT).</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"585 ","pages":"Article 122745"},"PeriodicalIF":2.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942192","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}

{"title":"Mechanistic investigation of the [VO(acac)2]-catalyzed acid-functionalization over olefin-functionalization using DFT studies","authors":"Fathima Febin Koothradan,&nbsp;Vikiho Wotsa,&nbsp;Payyeri Krishna,&nbsp;P. P. Hiba Sherin,&nbsp;Chinnappan Sivasankar","doi":"10.1016/j.ica.2025.122750","DOIUrl":"10.1016/j.ica.2025.122750","url":null,"abstract":"<div><div>Chemoselective reactions facilitate precise control in organic synthesis by selectively targeting distinct functional groups over potential alternatives within complex molecules. In this work, [VO(acac)₂]-catalyzed chemoselective acid-functionalization over cyclopropanation and C<img>H-functionalization are analyzed experimentally and theoretically. This paper reports our efforts to delve deeper into the mechanisms of vanadyl-catalyzed carbene insertion reactions. Density functional theory (DFT) was used to scrutinize various putative reaction pathways for [VO(acac)₂]-catalyzed acid-functionalization to discover the most likely mechanism. Afterward, catalytic cycles of acid-functionalization, cyclopropanation, C<img>H-functionalization, and aromatic C<img>H-functionalization were compared using DFT analysis, and we observed the lowest energy barrier for acid functionalization, which supported the chemoselective acid functionalization over olefin-functionalization.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"585 ","pages":"Article 122750"},"PeriodicalIF":2.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942193","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}

{"title":"Two novel viologen-based photochromic complexes with photo-regulated fluorescence, ammonia and Cr2O72− detection performance","authors":"Mengnan Zhao ,&nbsp;Yuling Mao ,&nbsp;Jingying Chu,&nbsp;Baili Zhu,&nbsp;Boyu Shan,&nbsp;Jia Yu,&nbsp;Changbin Shao,&nbsp;Rongxin Tan,&nbsp;Minghui Zuo,&nbsp;Shuxin Cui","doi":"10.1016/j.ica.2025.122747","DOIUrl":"10.1016/j.ica.2025.122747","url":null,"abstract":"<div><div>Two viologen-derived complexes, {[Zn₃(bcbpy)₃]Cl₆·8H₂O}_n (<strong>1</strong>) and {[Cd₃(bcbpy)₃]Cl₆}_n (<strong>2</strong>), were synthesized via solvothermal methods using 1,1′-bis-((3-carboxyphenyl)-4,4′-bipyridine) dichloride (H₂bcbpy·2Cl), Zn(NO₃)₂·6H₂O and CdCl₂·2.5H₂O. Structural analysis revealed that <strong>1</strong> adopts a double-stranded 1D chain, whereas <strong>2</strong> forms a wavy 1D architecture. Both complexes displayed reversible photochromism under UV irradiation, transitioning from orange/light-yellow to blue, with <strong>2</strong> exhibiting a faster reaction rate. The photoresponse was attributed to viologen radical formation via photoinduced electron transfer, as evidenced by electron spin resonance (ESR) and X-ray photoelectron spectroscopy (XPS). Both complexes also demonstrated fluorescence modulation under light exposure. Additionally, <strong>1</strong> demonstrated rapid ammonia vapor detection through electron donation from NH₃ to viologen. Both complexes functioned as selective fluorescence sensors for Cr₂O₇²⁻, achieving detection limits of 1.10 μM (<strong>1</strong>) and 5.87 μM (<strong>2</strong>). This study provides a strategy for designing multifunctional materials with integrated chromic and sensing properties.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"584 ","pages":"Article 122747"},"PeriodicalIF":2.7,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903674","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}

{"title":"Design and environmental security application of a cd(II) coordination polymer: Degradation and sensing of nitroaromatic compounds","authors":"Yiguo Ayue ,&nbsp;Rafael E. Rodríguez-Lugo ,&nbsp;Jingyi Liang ,&nbsp;Marco Bellini ,&nbsp;Lu Lu ,&nbsp;Istikhar A. Ansari ,&nbsp;Feng Jiang ,&nbsp;Mohd Afzal ,&nbsp;Abdullah Alarifi","doi":"10.1016/j.ica.2025.122746","DOIUrl":"10.1016/j.ica.2025.122746","url":null,"abstract":"<div><div>The development of functional coordination polymer with photocatalytic capabilities has gained attention for environmental cleanup and security applications. Here, we reported the synthesis, structural characterization, and photocatalytic activity of a Cd(II) coordination polymer, [Cd(L)(Im)]_n (H₂L = 4,4′-{(1,2-phenylenebis(methylene)bis(oxy)}dibenzoic acid and Im = Imidazole) (<strong>1</strong>), designed for the visible-light-driven degradation and sensing of nitro-aromatic compounds. CP <strong>1</strong> was synthesized hydrothermally using and characterized by single-crystal XRD, FT-IR, UV–Vis spectroscopy, PXRD, and TGA. Photocatalytic studies show that <strong>1</strong> effectively sensing of nitroaromatic compounds such as m-nitrophenol (MNP), sodium <em>p</em>-nitrophenol (SNP), and 4-nitrotoluene (PNT) at ppb levels, following pseudo-first-order kinetics. Mechanistic investigations suggest that superoxide radicals (O₂^•-) play a key role in the degradation process. Additionally, recyclability tests confirm the material's stability and reusability. This work highlights the potential of Cd(II)-based coordination polymers as efficient and reusable photocatalysts for environmental and security applications.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"584 ","pages":"Article 122746"},"PeriodicalIF":2.7,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908055","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}

{"title":"Recent advancements in the detection of hazardous metal ions using rhodamine-based chemosensors","authors":"Sanjay Kumar,&nbsp;Dishen Kumar,&nbsp;Jamuna Devi,&nbsp;Abhilash Pandey,&nbsp;Niraj Kumari,&nbsp;Goutam Kumar Patra","doi":"10.1016/j.ica.2025.122743","DOIUrl":"10.1016/j.ica.2025.122743","url":null,"abstract":"<div><div>Rhodamine-based chemosensors have emerged as a prominent class of sensors for detecting harmful metal ions due to their excellent photophysical properties, such as high fluorescence quantum yields, large absorption coefficients, and strong fluorescence emission. This review comprehensively summarizes recent advances in the design, synthesis, and application of rhodamine-based chemosensors, specially fluorescent chemosensor, emphasised on the molecular structure, detection target ions, detection mechanism, detection limit, detection solution system, and performance of the rhodamine-based chemosensors. It highlights the mechanisms underlying their operation, including photoinduced electron transfer (PET), fluorescence resonance energy transfer (FRET), and ring-opening processes. This review has been classified by target harmful metal ions, such as Hg²⁺, Pb²⁺, Cd²⁺, Cr³⁺, Cu²⁺, Ni²⁺ and Zn²⁺. By improving the selectivity, sensitivity, and stability of these sensors, recent advancements address problems including environmental stability and interference from other ions. Furthermore, the range of detection in complicated environmental samples has increased with the introduction of novel functionalised rhodamine derivatives and hybrid sensor systems. The integration of rhodamine-based chemosensors into useful applications for tracking toxic metal ions in soil, water, and biological systems This critical review highlights the opportunities and obstacles for future research and innovation in the development of more sensitive, selective, and robust rhodamine-based chemosensors for the detection of hazardous metal ions.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"585 ","pages":"Article 122743"},"PeriodicalIF":2.7,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932176","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}

{"title":"Study on the catalytic performance and kinetics of ethylene oligomerization catalyzed by Salicylaldiminato Phthalocyanine nickel catalyst","authors":"Na Zhang ,&nbsp;Xiaoyue Wang ,&nbsp;Sen Shen ,&nbsp;Guohui Qi ,&nbsp;Liduo Chen ,&nbsp;Cuiqin Li ,&nbsp;Jun Wang","doi":"10.1016/j.ica.2025.122744","DOIUrl":"10.1016/j.ica.2025.122744","url":null,"abstract":"<div><div>A novel salicylaldiminato phthalocyanine nickel catalyst was prepared and characterized by FT-IR, UV–Vis, ¹H NMR, ICP-MS, TG-DSC and elemental analysis. The catalytic performance of ethylene oligomerization catalyzed by salicylaldiminato phthalocyanine nickel catalyst was investigated. The catalytic activity could reach up to 1.25 <strong>×</strong> 10⁶ g (mol Ni·h)⁻¹, and the products were mainly butene, hexene as well as a small amount of octene when the cyclohexane was used as solvent, the MAO was used as co-catalyst. In addition, the kinetics of ethylene oligomerization was also investigated. The kinetic parameters such as the reaction order to the nickel molar concentration (<em>n</em>) and oligomerization pressure (<em>m</em>), the apparent activation energy (<em>E</em>a) and the pre-exponential factor (A) were determined. The result indicated that the reaction order to the nickel molar concentration was 1.18, the reaction order to oligomerization pressure was 1.12, and the apparent activation energy was 54.78 kJ/mol when the nickel concentration was 5 μmol/L, the oligomerization pressure was 1.0 MPa, and the oligomerization temperature was 5–35 °C.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"584 ","pages":"Article 122744"},"PeriodicalIF":2.7,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903673","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}

{"title":"Investigating DNA-interaction and anticancer activity of new Cu+2 complex coordinated with dipicolinic acid. Experimental and computational studies","authors":"Ameneh Heidari ,&nbsp;Effat Dehghanian ,&nbsp;Somaye Shahraki ,&nbsp;Zohreh Razmara ,&nbsp;Mostafa Heidari Majd ,&nbsp;Hamid Ahmar ,&nbsp;Mansoureh Rakhshanipour ,&nbsp;Srikanta Goswami","doi":"10.1016/j.ica.2025.122730","DOIUrl":"10.1016/j.ica.2025.122730","url":null,"abstract":"<div><div>A complex formulized as [Cu(dmpn)₂(OH₂)][Cu₂(DPA)₄μ-Cu(dmpn)₂].H₂O (<strong>1</strong>), where dmpn is 2,2′-dimethyl-1,3-diaminepropane and DPA is dipicolinic acid (H₂dipic), was synthesized and characterized by X-ray crystallography, conductivity measurement, thermogravimetric (TG) analysis, spectroscopic methods (IR, Mass, UV–Vis, EPR). Magnetic properties of complex (<strong>1</strong>) were studied at room temperature with vibrating sample magnetometer (VSM). The results indicated that the complex exhibits paramagnetic behavior. The initial in vitro cytotoxic activity of complex (<strong>1</strong>) showed promising results against HCT116 colon cell lines compared to the known anticancer drugs such as cisplatin. In the recent study, the mode of interaction between DNA and complex (<strong>1</strong>) was explored using different techniques. The experiments revealed that the mechanism of fluorescence quenching is static and the characteristic of this interaction is exothermic. The apparent binding constant (K_app = 1.9 × 10³ M⁻¹) shows that the interaction between the Cu(II) complex and DNA is probably non-intercalation. Based on other data, it can be suggested that hydrogen bonding, and van der Waals forces play a major role in this interaction. Molecular docking simulation supported the achieved experimental results. Likewise, complex (<strong>1</strong>) shows nuclease activity in the presence of H₂O₂ and can cleavage the structure of DNA.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"584 ","pages":"Article 122730"},"PeriodicalIF":2.7,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903671","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}

{"title":"A selective turn-on fluorescent probe for detecting Al3+ based on coumarin and its practical application","authors":"Zheng Li ,&nbsp;Xiaofei Dong ,&nbsp;Chenggen Zhang ,&nbsp;Ruina Liu ,&nbsp;Ziyu Li ,&nbsp;Jingjing Yan","doi":"10.1016/j.ica.2025.122742","DOIUrl":"10.1016/j.ica.2025.122742","url":null,"abstract":"<div><div>A selective turn-on fluorescent probe <strong>MCNH</strong> for Al³⁺ derived from coumarin and nicotine hydrazide was synthesized and characterized. Probe <strong>MCNH</strong> exhibited a good selectivity towards Al³⁺ in DMF buffer solution accompanied by color change from colorless to blue in UV dark box. <strong>MCNH</strong> bond with Al³⁺ in a 2: 1 mannner.</div><div>The quantum yield of probe <strong>MCNH</strong> and its complex was found to be 1.36 % and 33.97 %, respectively. Probe <strong>MCNH</strong> has good anti-interference ability against other coexisting metal ions. The detection limit was estimated to be 0.45 μM, which was lower than the maximum concentration of Al³⁺ in potable water specified by WHO. The response time of the probe to Al³⁺ was 120 s and the suitable pH range was 4–7. The recognition mechanism was studied by NMR titration experiment, mass spectrometry analysis and was supported by DFT calculations. Furthermore, probe <strong>MCNH</strong> was successfully applied in test stripes and fluorescent film for detecting Al³⁺ in liquid and solid state.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"584 ","pages":"Article 122742"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903672","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}

{"title":"Structural and spectroscopic characterization of Zn(II) complexes: A computational perspective on anticorrosion potential of bronze surface","authors":"Amir Karim ,&nbsp;Munsif Jan ,&nbsp;Rahime Eshaghi Malekshah ,&nbsp;Najeeb Ullah ,&nbsp;Nida Ali ,&nbsp;Ali Haider ,&nbsp;Muhammad Iqbal ,&nbsp;Saqib Ali ,&nbsp;Sodio C.N. Hsu ,&nbsp;Muhammad Nawaz Tahir","doi":"10.1016/j.ica.2025.122731","DOIUrl":"10.1016/j.ica.2025.122731","url":null,"abstract":"<div><div>The coordination of Zn(II) carboxylates with nitrogen donor ligands significantly influences the physicochemical properties of metal complexes, due to their structural diversity. Herein, we report the synthesis and characterization of Zn(II) heteroleptic complexes with the general formulae [(<strong>L1</strong>)₂Zn(bipy)] (<strong>1</strong>), [(<strong>L2</strong>)₂Zn(bipy)] (<strong>2</strong>), [(<strong>L3</strong>)₂Zn(quinoline) (H₂O)] (<strong>3</strong>), [(<strong>L4</strong>)₂Zn(quinoline) (H₂O)] (<strong>4</strong>), and [(<strong>L5</strong>)₂Zn(quinoline) (H₂O)] (<strong>5</strong>), where <strong>L1</strong>–<strong>L5</strong> represent benzoic acid or phenyl acetic acid derivatives, and bipy denotes 2,2-bipyridne. All complexes were thoroughly characterized using FTIR, UV–vis, and ¹H/¹³C NMR (for complexes <strong>3</strong>–<strong>5</strong> only). The structures of <strong>1</strong> and <strong>2</strong> were further confirmed by single-crystal X-ray diffraction. All complexes are mononuclear, incorporating two carboxylate ligands. Complexes 1 and 2 contain one 2,2′-bipyridine ligand, while complexes <strong>3</strong>–<strong>5</strong> feature a quinoline ligand and a water molecule. Most of the complexes adopt hexacoordinated structures. However, complex <strong>1</strong> is tetra-coordinated, exhibiting a distorted tetrahedral geometry. Various coordination modes are observed, including both monodentate <strong>1</strong>, a combination of monodentate and bidentate (<strong>3</strong>–<strong>5</strong>), and both bidentate coordination <strong>2</strong>. All the complexes were optimized for their HOMO/LUMO energy by using DFT<img>D. The anticorrosion ability of all complexes was evaluated by Monte Carlo (MC) and molecular dynamics (MD) simulations. MC and MD simulations of complexes <strong>1</strong>–<strong>5</strong> on the bronze (100) surface, along with negative adsorption energies, reveal strong first-layer localization through both chemisorption and physisorption. The degree of adsorption of complexes <strong>1</strong>–<strong>5</strong> follows the order <strong>3</strong> &gt; <strong>2</strong> &gt; <strong>5</strong> &gt; <strong>4</strong> &gt; <strong>1</strong>.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"584 ","pages":"Article 122731"},"PeriodicalIF":2.7,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143892262","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}