Frontiers in ChemistryPub Date : 2025-09-19eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1699047
Anna Borioni, Maria Elisa Crestoni, Birgit Hakkarainen, Constantinos K Zacharis, Federica Aureli
{"title":"Editorial: Recent advances in pharmaceutical analysis: applications and new challenges for the quality of medicines.","authors":"Anna Borioni, Maria Elisa Crestoni, Birgit Hakkarainen, Constantinos K Zacharis, Federica Aureli","doi":"10.3389/fchem.2025.1699047","DOIUrl":"https://doi.org/10.3389/fchem.2025.1699047","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1699047"},"PeriodicalIF":4.2,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12491238/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231718","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-19eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1666651
Yubo Wang, Xinhai Jiang, Xiaohan Song, Zhijie Ma, Yan Wang
{"title":"Integrated analysis of stem cell-related genes shared between type 2 diabetes mellitus and sepsis.","authors":"Yubo Wang, Xinhai Jiang, Xiaohan Song, Zhijie Ma, Yan Wang","doi":"10.3389/fchem.2025.1666651","DOIUrl":"10.3389/fchem.2025.1666651","url":null,"abstract":"<p><strong>Background: </strong>Diabetes-induced immune impairment and insulin resistance increase infection risk, which may progress to sepsis that further deteriorates diabetic status. Stem cell-based interventions show therapeutic potential for both diseases. This study sought to uncover common stem cell-related genes (SCRGs) between T2DM and sepsis.</p><p><strong>Methods: </strong>The GSE15932 dataset for T2DM and GSE65682 dataset for sepsis from the Gene Expression Omnibus (GEO) were utilized to locate common differentially expressed genes (DEGs), which were then intersected with SCRGs to derive shared differentially expressed SCRGs (DE-SCRGs). The stem-cell-related biomarkers were discovered through combining functional similarity analysis, machine learning algorithms, and receiver operating characteristic (ROC) curves. Subsequently, functional enrichment analysis, immune infiltration, and single-cell analyses were conducted to investigate the potential pathways by which biomarkers regulate T2DM and sepsis. Finally, the expression of biomarkers was further verified at both transcriptional and protein levels through the establishment of an <i>in vitro</i> model of T2DM-sepsis.</p><p><strong>Results: </strong>Through a comprehensive analysis, CAPG and DDAH2 were found and those were significantly highly expressed in both T2DM and sepsis. Analysis of functional enrichment demonstrated they were implicated in \"FC gamma R-mediated phagocytosis\" and \"Ribosome\". Immune infiltration indicated a considerable disparity in the quantity of CD8 T cells and monocytes when comparing T2DM versus control groups, as well as sepsis versus control groups. At the cellular level, notable differences in CARG expression among alpha cells, beta cells, delta cells, and pancreatic stellate cells (PSCs) were observed in the two groups being compared. At transcription and protein levels, CAPG and DDAH2 were significantly more highly expressed in the T2DM-sepsis model than in the controls. The results corroborated the bioinformatics analysis conclusions, reinforcing the study's validity.</p><p><strong>Conclusion: </strong>Two common stem cell-related biomarkers (CAPG and DDAH2) and their common pathways between T2DM and sepsis were discovered, providing new insights for further molecular mechanism studies.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1666651"},"PeriodicalIF":4.2,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12491291/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-18eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1660041
Jiangtao Wang, Yingxue Hu, Xiaoyue Chu, Gangzheng Sun, Tao Lu
{"title":"Roles and thresholds of viscosity and interfacial tension in surfactant flooding for residual oil recovery.","authors":"Jiangtao Wang, Yingxue Hu, Xiaoyue Chu, Gangzheng Sun, Tao Lu","doi":"10.3389/fchem.2025.1660041","DOIUrl":"10.3389/fchem.2025.1660041","url":null,"abstract":"<p><p>Surfactant flooding is an effective chemical enhanced oil recovery (EOR) technique, but the quantitative roles of viscosity and interfacial tension (IFT) in residual oil mobilization remain unclear. In this study, the physicochemical properties of surfactant solutions were first characterized by systematic measurements of viscosity and IFT, and the dynamic mechanisms of water flooding and surfactant flooding were further investigated using a pore-throat model, consisting of channels with and without pore-like structures, combined with direct numerical simulations to identify viscosity and IFT thresholds under different wettability conditions. The results show that residual oil distribution is strongly influenced by wettability: in strongly water-wet and neutral-wet conditions, oil remains as droplet- or cluster-like ganglia within pore spaces, whereas in strongly oil-wet conditions it persists as continuous wall-adhered films that are more stable and difficult to mobilize. Mechanistic analysis further indicates that the controlling parameters of mobilization differ across wettability states, reflecting the interplay between pore geometry, wettability, and interfacial forces. Based on phase diagrams constructed from simulation results, distinct regulation strategies were formulated for different wettability conditions: reducing IFT is most effective in strongly water-wet systems, a combined effect of viscosity enhancement and IFT reduction is required in neutral-wet systems, and achieving ultra-low IFT is essential in strongly oil-wet systems. Collectively, this work establishes viscosity and IFT thresholds as quantitative design criteria for surfactant flooding, providing both mechanistic understanding and practical guidance for surfactant formulation and injection optimization in chemical EOR.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1660041"},"PeriodicalIF":4.2,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12489370/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-17eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1681282
Siyu Kuang
{"title":"Recent advances in microwave-assisted dry reforming of methane: catalyst, performance, and fundamentals.","authors":"Siyu Kuang","doi":"10.3389/fchem.2025.1681282","DOIUrl":"10.3389/fchem.2025.1681282","url":null,"abstract":"<p><p>The dry reforming of methane converts methane and carbon dioxide into syngas (a mixture of H<sub>2</sub> and CO), which can be utilized for synthesizing downstream chemical products. However, its high endothermicity necessitates elevated operating temperatures (∼900 °C), posing challenges in energy efficiency and catalyst stability. Microwave-assisted heating has emerged as a promising alternative to conventional thermal catalysis, offering potential for enhanced reaction rates, improved energy utilization, and catalyst reactivation. This review systematically examines the recent advancements in microwave-assisted dry reforming of methane. It begins with an analysis of the reaction thermodynamics and fundamentals of microwave heating, specifically addressing its mechanisms and advantages over conventional methods. The core of the review focuses on the rational design of catalysts tailored for effective microwave absorption and catalytic performance. A critical comparison of catalyst performance under microwave <i>versus</i> conventional heating is provided, highlighting the roles of microwave in boosting conversion, suppressing coke deposition, and enhancing catalyst longevity. Finally, the review discusses the persistent challenges in scaling this technology and proposes future research directions, particularly in catalyst and reactor design and process intensification. This work underscores the transformative potential of microwave catalysis to drive efficient and sustainable dry reforming of methane processes.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1681282"},"PeriodicalIF":4.2,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12486421/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145212065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-17eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1685169
Ru-Nan Fang, Yang Zhou, Yang Shen, Yuan Sun, Jian-Hong Li
{"title":"Correction: Investigation of the mechanism of Xiaoyin Jiedu Yin in the treatment of psoriasis based on bioinformatics, machine learning.","authors":"Ru-Nan Fang, Yang Zhou, Yang Shen, Yuan Sun, Jian-Hong Li","doi":"10.3389/fchem.2025.1685169","DOIUrl":"https://doi.org/10.3389/fchem.2025.1685169","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.3389/fchem.2025.1623449.].</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1685169"},"PeriodicalIF":4.2,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12487649/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145211997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-17eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1602365
Chun Keat Khor, Sherab Denker, Anna Ignaszak
{"title":"Surface analysis of Metrohm BT220 screen-printed electrodes through electrochemical techniques: importance of pretreatment.","authors":"Chun Keat Khor, Sherab Denker, Anna Ignaszak","doi":"10.3389/fchem.2025.1602365","DOIUrl":"10.3389/fchem.2025.1602365","url":null,"abstract":"<p><p>The pandemic that happened a few years ago has made many people aware of the importance of early detection for diseases. Hence, interest in research topics related to biosensors development, especially for point-of-care devices, is as high as it can be. To develop an electrochemical biosensor that meets technical requirements such as miniaturization and compactness in a single piece, many researchers have transitioned from a classical three-electrode system with the typical glass electrochemical cell equipped with large and separated electrodes to screen-printed electrodes (SPEs) and their corresponding accessories, allowing for small sample volume. Gold SPEs can be easily fabricated in large quantities and modified with various biological molecules through the formation of self-assembled monolayers, providing extremely sensitive responses to electrochemical signals and making them an attractive candidate for biosensor designs. In this work, an important pretreatment step, electropolishing in sulfuric acid, was investigated for gold SPE supplied by Metrohm, product BT220. Electrochemical capacitance spectroscopy (ECS) was employed to determine capacitance, which was correlated with changes in surface area, thereby providing insight into how various parameters of cyclic voltammetry (CV) used in electropolishing influence the reproducibility of the pre-treatment process. To optimize the electropolishing process of gold SPE, we have found that (a) the number of CV cycles during electropolishing should be set to ensure that all electrodes reached the same gold reduction peak current, which provides both the very low RSD for electrochemical quantitate of a baseline electrode (i.e., capacitance and active surface area below 2.9% and 1.9%, respectively) (b) the reference electrode incorporated in SPE is not stable in ferricyanide/ferrocyanide solutions, which are frequently used as a standard redox probe in electrochemical biosensors; and (c) this type of SPE should not be used in solutions containing ethanol, the solvent commonly used to dissolve thiolate blocking agents. This analysis provides insight into how to optimize the SPE's pre-treatment, ensuring the sensor platform is consistent and the surface is reproducible before biological modifications, which in turn yields more steadfast results for biosensor development.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1602365"},"PeriodicalIF":4.2,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12484216/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145211973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-16eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1638489
Lamya H Al-Wahaibi, Hesham A Abou-Zied, Martin Nieger, Stefan Bräse, Bahaa G M Youssif, Hendawy Tawfik
{"title":"Design, synthesis, antiproliferative assessments, and computational studies of new quinolin-2(1<i>H</i>)-ones as dual EGFR/HER-2 inhibitors.","authors":"Lamya H Al-Wahaibi, Hesham A Abou-Zied, Martin Nieger, Stefan Bräse, Bahaa G M Youssif, Hendawy Tawfik","doi":"10.3389/fchem.2025.1638489","DOIUrl":"10.3389/fchem.2025.1638489","url":null,"abstract":"<p><strong>Introduction: </strong>A novel series of quinolin-2(1<i>H</i>)-one derivative was rationally designed, synthesized, and characterized as potential dual inhibitors of EGFR and HER-2.</p><p><strong>Methods: </strong>Structural elucidation was achieved through IR, NMR, mass spectrometry, elemental analysis, and single-crystal X-ray crystallography. The synthesized compounds were screened for antiproliferative activity against four human cancer cell lines.</p><p><strong>Results and discussion: </strong>Compound <b>5a</b> exhibited the most potent antiproliferative profile, particularly against MCF-7 breast cancer cells (IC<sub>50</sub> = 34 nM), outperforming erlotinib (IC<sub>50</sub> = 40 nM). Kinase inhibition assays further confirmed dual activity of <b>5a</b>, with IC<sub>50</sub> values of 87?nM and 33?nM against EGFR and HER-2, respectively. Compound <b>5a</b> induced apoptosis via activation of caspase-3, -8, and -9, along with upregulation of Bax, downregulation of Bcl-2, and increased cytochrome c release. Flow cytometry analysis demonstrated that <b>5a</b> caused significant G0/G1 phase arrest in MCF-7 cells, indicating a cytostatic mechanism of action. Computational studies provided structural validation of the observed biological activities. Molecular docking studies showed a strong binding affinity <b>5a</b> within the ATP-binding pockets of EGFR and HER-2, supported by key hydrogen bonding and hydrophobic interactions. These findings were further corroborated by 100 ns molecular dynamics simulations, which confirmed the structural stability and compactness of the <b>5a</b>-HER-2 complex, as evidenced by low RMSD, consistent RMSF, and favorable radius of gyration and potential energy profiles. Additionally, ADME predictions revealed that <b>5a</b> possesses favorable physicochemical and pharmacokinetic properties. Density Functional Theory (DFT) calculations provided insights into the electronic structure of <b>5a</b>, highlighting favorable HOMO-LUMO distribution and electrostatic potential surfaces that support its dual-binding behavior.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1638489"},"PeriodicalIF":4.2,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12481029/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145206074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-16eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1666881
Xiping Chen, Leika Du, Jiawang Chen, Huanzhi Xu, Qinghua Zhang, Jiankun Hu
{"title":"A wear-resistant coating with combined mechanical and antifouling properties for potential underwater cleaning applications.","authors":"Xiping Chen, Leika Du, Jiawang Chen, Huanzhi Xu, Qinghua Zhang, Jiankun Hu","doi":"10.3389/fchem.2025.1666881","DOIUrl":"10.3389/fchem.2025.1666881","url":null,"abstract":"<p><strong>Introduction: </strong>Silicone-based low-surface-energy antifouling coatings are environmentally friendly, but their widespread application is hindered by the inherent challenge of achieving a balance between mechanical durability and antifouling efficacy.</p><p><strong>Methods: </strong>This study developed a novel multifunctional anchoring material, N,N'-bis(12-hydroxystearoyl)-1,3-phenylenediamine (A), via a condensation reaction. Silicone antifouling coatings were then synergistically modified with A, molybdenum disulfide (MoS2), and polytetrafluoroethylene (PTFE), followed by room-temperature crosslinking to form a composite coating.</p><p><strong>Results: </strong>The incorporation of 1% A significantly enhanced the coating's performance: surface roughness was reduced by 33% (from 1.12 μm to 0.75 μm), the water contact angle increased from 118.2° to 122.7°, and tensile strength was improved by 85% (from 1.08 MPa to 2.00 MPa). The elastic modulus increased by 130%, while underwater friction decreased by 64% (from 2.41 ± 0.09 N to 0.87 ± 0.04 N). The coating demonstrated exceptional durability, with an average surface roughness (Sa) remaining below 2.65 μm after 2000 abrasion cycles. Furthermore, it exhibited outstanding self-cleaning efficiency (>97.1 ± 0.87%) and antibacterial rates (>94.5 ± 1.78%). Marine field tests confirmed effective antifouling performance for over 90 days during peak fouling season.</p><p><strong>Discussion: </strong>The synergistic effect of A, MoS<sub>2</sub>, and PTFE successfully overcame the key limitations of traditional low-surface-energy coatings-poor mechanical strength and weak wear resistance. This work provides a breakthrough in designing high-performance, durable antifouling coatings with strong potential for practical applications, particularly in underwater cleaning robotics.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1666881"},"PeriodicalIF":4.2,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12479833/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145206057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-09-15eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1645334
Orlando G Elso, Guadalupe García Liñares
{"title":"Quinolines: the role of substitution site in antileishmanial activity.","authors":"Orlando G Elso, Guadalupe García Liñares","doi":"10.3389/fchem.2025.1645334","DOIUrl":"10.3389/fchem.2025.1645334","url":null,"abstract":"<p><p>Leishmaniasis is one of the most widespread parasitic diseases in the world, primarily affecting the poorest and most vulnerable populations. The development of new therapeutic agents that are more efficient, safe, and selective remains a challenge. The quinoline framework emerges as a privileged scaffold for this purpose. This mini-review comprehensively analyses advancements from the last two decades on 2-, 3-, 6-, and 8-substituted quinolines, as well as polysubstituted analogues, as potential antileishmanial agents, focusing on how the position and nature of substituents influence their activity. Although the assays were conducted in different <i>Leishmania</i> species, 2- and 6-substituted quinolones generally show greater activity, often enhanced by the presence of halogen or hydroxyl groups.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1645334"},"PeriodicalIF":4.2,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12476949/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145198685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Comprehensive synthesis and characterization of a novel Fe-porphyrin complex: crystal structure, spectroscopic investigations, Hirshfeld surface analysis, and computational modeling (DFT, QTAIM-NCI/ELF).","authors":"Mondher Dhifet, Lelfia Guelmami, Khadija Zaki, Imen Zghab, Abdelouahid Sbai, Bouzid Gassoumi","doi":"10.3389/fchem.2025.1666671","DOIUrl":"10.3389/fchem.2025.1666671","url":null,"abstract":"<p><p>In this work, we prepared the novel (η<sup>1</sup>-hydrogencarbonato) iron (II) picket-fence porphyrin with the formula [K (2,2,2-crypt)][Fe<sup>II</sup>(TpivPP) (η<sup>1</sup>-HCO<sub>3</sub>)] (I) (where TpivPP is the (α,α,α,α-tetrakis (<i>o</i>-pivalamidophenyl) (porphinato) anion and (2,2,2-crypt) is cryptand-2,2,2). Complex I was characterized by UV-VIS and IR spectroscopy and single-crystal X-ray diffraction(XRD). These techniques show that the HCO<sub>3</sub> <sup>-</sup> axial ligand is coordinated to the Fe<sup>2+</sup> metal ion in a monodentate mode. Complex I crystallizes in the <i>P2</i> <sub><i>1</i></sub> <i>/n</i> space group with one ion complex [Fe<sup>II</sup>(TpivPP) (HCO<sub>3</sub>)]<sup>-</sup> and one counterion [K (2,2,2-crypt)]<sup>+</sup>. The average equatorial iron-pyrrole nitrogen [Fe-N<sub>p</sub> = 2.079 (3) Å] bond length and the distance between the iron atom and the 24-atom core of the porphyrin ring [Fe-P<sub>C</sub> = 0.466 (1) Å] are comparable to those of other five-coordinate, high-spin (S = 2) iron (II) porphyrinates. This is probably due to the electronic repulsion between the d<sub>x</sub> <sup>2</sup> <sub>-y</sub> <sup>2</sup> and d<sub>xy</sub> orbitals and the negative charge of the pyrrole nitrogen. To complement these structural insights, density functional theory (DFT) calculations were performed on the individual ionic components to elucidate their intrinsic electronic properties and reactivity. The molecular electrostatic potential (ESP) maps clearly demonstrated the expected charge complementarity, with a globally positive surface for the [K (2,2,2-crypt)]<sup>+</sup> counterion and a predominantly negative potential-localized notably on the oxygen atoms of the η<sup>1</sup>-hydrogencarbonato ligand-for the [Fe<sup>II</sup>(TpivPP) (HCO<sub>3</sub>)]<sup>-</sup> ion complex. Analysis of the frontier molecular orbitals further revealed the electron-donating propensity of the porphyrin π-system and the axial ligand in the anion, juxtaposed with the electron-accepting capability of the cation. Finally, Hirshfeld surface analysis provided detailed insights into the intermolecular interactions within the crystal lattice, highlighting significant non-covalent contacts, including various hydrogen bonds, which govern molecular packing and contribute to the overall crystal stability. This combined experimental and computational approach offers a comprehensive understanding of the structural, electronic, and intermolecular features of this novel iron (II)-porphyrin complex.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1666671"},"PeriodicalIF":4.2,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12476999/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145198743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}