Journal of Molecular Structure最新文献

{"title":"A porous anthraquinone-porphyrin-based covalent organic framework for photocatalytic oxidation of amines to aldehydes","authors":"Jun-Hua Bai ,&nbsp;Peng-Hua Zhi ,&nbsp;Li-Fang Zhang,&nbsp;Wen-Yao Zhang,&nbsp;Gao-Peng Li,&nbsp;Jun-Fei Li,&nbsp;Hui-Jun Feng,&nbsp;Jun-Wen Wang","doi":"10.1016/j.molstruc.2025.142061","DOIUrl":"10.1016/j.molstruc.2025.142061","url":null,"abstract":"<div><div>A novel anthraquinone-porphyrin-based two-dimensional (2D) COF (AQ-Por-COF) with porous structures was rationally designed and successfully synthesized through a solvothermal condensation reaction between porphyrin amine (Por-NH₂) and anthraquinone bridging aldehyde (AQ-CHO). The resulting COF was characterized using FT-IR, PXRD, UV–vis light adsorption spectra, TGA, SEM and XPS. The pore size distributions of AQ-Por-COF were estimated to be 3.2 nm and in the range of 5–80 nm, centered at –15.7 nm, respectively. In addition, the photocatalytic performances, selectivities and stability of AQ-Por-COF was appraised with the light-induced selective oxidation of benzyl amines to aromatic aldehydes with air as the oxidant in acetonitrile (MeCN). The reaction successfully produced benzaldehydes with an excellent yield of 91 % and high selectivities (&gt;99 %) within 12 h at room temperature. And the order of activities of light LED was found to be lying in the following order: blue &gt; purple &gt; white &gt; red. The experiments also indicated that the conjugation of Por-NH₂ and AQ-CHO is necessary for the enhanced catalytic activity. Furthermore, AQ-Por-COF displayed strong photo-response abilities and suitable photocatalysis potentials, enabling the activation of O₂ to superoxide anions (O₂^•−), the main active oxygen species, which was generated from the activation of oxygen by the separated photogenerated electrons under light irradiation. Finally, the results demonstrated that the insoluble photocatalyst, AQ-Por-COF, exhibited excellent photocatalytic activity, high selective, good recyclability and reusability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142061"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the molecular properties of Betanin-natural deep eutectic solvent complex using computational and experimental methods","authors":"P. Suraj Singh ,&nbsp;N. Priyanka ,&nbsp;Th. Joymati Devi ,&nbsp;Th. Gomti Devi","doi":"10.1016/j.molstruc.2025.142132","DOIUrl":"10.1016/j.molstruc.2025.142132","url":null,"abstract":"<div><div>Betanin has drawn the attention of researchers due to its anti-inflammatory activities and demonstrated hepatic safety in human cells, in addition to having food colorant, antimicrobial, antiviral and antioxidant agent. The present work aims to unravel the structural, physical, and chemical properties of the interaction between Natural Deep Eutectic Solvent consisting of Citric acid and Glycerol with Betanin through computational and experimental methods. The optimization and frequency of the individual monomers and their biomolecular complex are performed using the Density Functional Theory method at B3LYP/6–311++ G(d,p) level of theory. NBO analysis of the complex is carried out to understand the charge transfer mechanism. The Atoms in Molecules analysis confirms the intra and intermolecular charge transfer within the biomolecular complexes. The thermodynamic properties, quantum chemical properties, HOMO-LUMO energy gap, vibrational spectral data and Non-Linear Optical properties are calculated and analyzed the data. The low value of the HOMO-LUMO energy gap and high hyperpolarizability value indicate the complex's bioactive and chemical reactivity nature. The Fourier Transform Infrared Spectra (FTIR) and Raman spectra of the individual monomers and their complexes are recorded experimentally, analyzed, and compared to the theoretical spectral data. The experimentally observed wavenumbers are correlated with the theoretically observed wavenumbers. The molecular docking of the complex with the 5 kzw and 1v4 s protein receptors yields docking scores of –8.40 kcal/mol and -9.20 kcal/mol, respectively, confirming that the ligand has a higher potential binding affinity to the target protein receptor.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142132"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advancing the coordination abilities of 2,6-diacetylpyridine bis(benzoylhydrazone) with tin through modifications of axial ligands: Synthesis, spectroscopic features, and structural profiling","authors":"Tushar S. Basu Baul ,&nbsp;Avishek Khatiwara ,&nbsp;Amon Das ,&nbsp;Andrew Duthie ,&nbsp;Sean Parkin","doi":"10.1016/j.molstruc.2025.142137","DOIUrl":"10.1016/j.molstruc.2025.142137","url":null,"abstract":"<div><div>A series of seven-coordinate pentagonal-bipyramidal (PBPY-7) Sn(IV) complexes with the pentadentate pyridine-based pro-ligand 2,6-diacetylpyridine bis(benzoylhydrazone), H₂L, and different axial ligands have been synthesized. Reactions of H₂L with R₂SnO (where R = Me, <em>n</em>-Bu, <em>n</em>-Oct, or Bz) in anhydrous toluene, or with RSnCl₃ (where R = <em>n</em>-Bu or Ph) in anhydrous toluene (or acetonitrile in the case of PhSnCl₃), produced a series of novel seven-coordinate complexes: [Me₂Sn(L)] (<strong>1</strong>), [<em>n</em>-Bu₂Sn(L)] (<strong>2</strong>), [<em>n</em>-Oct₂Sn(L)] (<strong>3</strong>), [Bz₂Sn(L)] (<strong>4</strong>), [<em>n</em>-BuSn(L)Cl]·0.5C₇H₈ (<strong>5</strong>), and [PhSn(L)Cl] (<strong>6</strong>). By taking advantage of lability of the axial Cl ligands in complex <strong>5</strong>, two neutral PBP Sn(IV) complexes [<em>n</em>-BuSn(L)N₃] (<strong>7</strong>) and [<em>n</em>-BuSn(L)NCS] (<strong>8</strong>) with different axial ligands were obtained and characterized. In a separate effort to obtain single crystals of the dibenzyltin compound [Bz₂Sn(L)] (<strong>4</strong>), a few crystals were successfully extracted from crystallization experiments in chloroform. Diffraction studies of these crystals revealed a composition of [Sn(L)Cl₂]·CHCl₃ (<strong>9</strong>). In these complexes, the double-deprotonated chelating ligand occupies the equatorial plane, while the two axial ligands can be two R groups, two Cl ligands, or a combination of one R group with a Cl, N₃, or NCS ligand. The compounds <strong>1</strong>–<strong>8</strong> (<strong>9</strong> only by IR) were fully characterized using Fourier transform infrared (FT-IR) spectroscopy, high-resolution mass spectrometry (HRMS), and solution-state Fourier transform nuclear magnetic resonance (FT-NMR) spectroscopy. Single crystal X-ray diffraction analysis confirmed that all complexes <strong>1</strong>–<strong>9</strong> exhibit a PBP geometry. Notably, all complexes display significant in-plane distortion of the SnN₃O₂ pentagon due to shifts in the Sn(IV) ion position.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142137"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Graphene oxide hydrogen bonding liquid crystals using carboxylic acids as proton donors: Liquid-crystalline behavior and ferroelectric property","authors":"Yi Diao,&nbsp;Xiaolong Chang,&nbsp;Fan Liu,&nbsp;Keyi Wang,&nbsp;Mingda Li,&nbsp;Fanbao Meng","doi":"10.1016/j.molstruc.2025.142134","DOIUrl":"10.1016/j.molstruc.2025.142134","url":null,"abstract":"<div><div>A series of cholesterol-based graphene oxide liquid crystals (GOLCs) were synthesized in a hydrogen bond self-assembly process by use of graphene oxide, a chiral liquid crystal cholesteryl piperidine-2-carboxylate and a crosslinking liquid crystal [1,1′-biphenyl]-4,4′-diyl bis(6-methoxynicotinate). The chemical structure, liquid-crystalline behavior and ferroelectric property of the GOLCs were investigated by various scientific instruments and methods, and the effects of different liquid crystal constituent content on the liquid-crystalline behavior and ferroelectric property were investigated. All the GOLCs showed chiral smectic C phase. The temperature of melting point and mesophase-isotropic phase transition increased with the decrease of chiral liquid crystal content and the increase of crosslinking liquid crystal content for these GOLCs. With the increasing concentration of chiral liquid crystal compounds in the GOLCs, the ferroelectric parameters including saturation polarization and remanent polarization initially exhibited an upward trend before subsequently declining. This phenomenon can be attributed to the varied chiral, rigid, and polar characteristics of the different liquid crystal compounds. These GOLCs demonstrated the highest saturation polarization and remanent polarization values reaching 0.6 and 0.3 μC/cm², respectively, which indicates superior ferroelectric performance.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142134"},"PeriodicalIF":4.0,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Diverse synthetic approaches to 3-arylmethylidene- and bis-3,5-arylmethylidene-N-benzylpiperidin-4-ones with thiophene scaffolds: The comparative experimental study","authors":"Zita Tokárová ,&nbsp;Natália Kabaňová ,&nbsp;Júlia Korcová ,&nbsp;Lenka Gallová ,&nbsp;Kamil Tokár ,&nbsp;Daniel Végh","doi":"10.1016/j.molstruc.2025.142133","DOIUrl":"10.1016/j.molstruc.2025.142133","url":null,"abstract":"<div><div>As one of the most active compounds, the mono-substituted 3-arylmethylidene-<em>N</em>-benzylpiperidin-4-ones were found to possess similar acetylcholinesterase (AChE) inhibitory activity as the drug donepezil. Nevertheless, since their discovery, their investigation in pharmaceutical sciences remains undeveloped, probably because of their synthetic unavailability. On the other hand, their bis-substituted analogues – chalcones/dienones - exhibit structural similarity to curcumin and their preparation represents an easy and well-known process. Accordingly, our research efforts are concerned with investigations of synthetic approaches towards the <em>N</em>-benzylpiperidon-4-one-based monoenoes <strong>4a</strong>-<strong>6a</strong> in comparison with the synthesis of their bis-substituted counterparts <strong>4b</strong>-<strong>6b</strong>. Both, either the synthesis of monosubstituted derivatives or bis-substituted chalcones are with importance in drug design. The substitution pattern of <em>N</em>-benzylpiperidin-4-one was realized through the thiophene- and [2,2´]bithiophene-scaffolds. Since spatial arrangement is crucial for the pharmacological effect, geometry optimizations are included.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142133"},"PeriodicalIF":4.0,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685472","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Renewable bromide storage with antioxidant properties: Novel tribromide Br3- salt with bis(triphenylphosphine oxide)hydron","authors":"A.S. Berezin","doi":"10.1016/j.molstruc.2025.142110","DOIUrl":"10.1016/j.molstruc.2025.142110","url":null,"abstract":"<div><div>The novel tribromide {Br₃}^1- salt, [{H(OPPh₃)₂}Br₃] (<strong>1</strong>), featuring the rarely observed bis(triphenylphosphine oxide)hydron cation was isolated <em>via</em> several methods. Compound <strong>1</strong> was found to transform to the initial triphenylphosphine oxide ([OPPh₃]∙½H₂O) through four intermediate stages. These intermediates, [{H₃O(OPPh₃)₃}Br₃] (<strong>2</strong>), [{H(OPPh₃)₂}{H₃O(OPPh₃)₂}{Br}{Br₃}] (<strong>3</strong>), and [H₃O(OPPh₃)₂Br] (<strong>4</strong>), were isolated by controlling crystallization conditions. This study reports the synthesis, crystal structures of four compounds <strong>1</strong>–<strong>4</strong>, and photophysical properties of <strong>1</strong> both in solid state and ethanolic solution. Solid <strong>1</strong> exhibits the two low-energy absorption bands in the 4.5-1.8 eV energy range assigned to the transitions within the {Br₃}^1- moiety with weak exciton-phonon coupling. The third transition, attributed to transitions within the {H(OPPh₃)₂}¹⁺ cation, characterizes higher vibration energy and stronger exciton-phonon coupling. Compound <strong>1</strong> demonstrates antioxidant properties by neutralizing the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical following brominating to form mono- and di-brominated DPPH derivatives. The kinetics of DPPH bromination and subsequent neutralization was found to follow pseudo-first-order reaction behavior.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142110"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel phthalohydrazide derivative as a multi-targeted fluorescent probe for monitoring trace Co2+ and Cu2+ in water","authors":"Luyue Wang,&nbsp;Yuzhu Chen,&nbsp;Zhengyang Xing,&nbsp;Jie Ma","doi":"10.1016/j.molstruc.2025.142120","DOIUrl":"10.1016/j.molstruc.2025.142120","url":null,"abstract":"<div><div>Real-time monitoring of metal ion species and concentrations in water is a highly active research field. In the paper, a novel fluorescent molecule, (E)-N'-((5-(9-phenyl-9H-carbazol-3-yl) thiophen-2-yl) methylene) terephthalohydrazide (PCTMT), is synthesized via Suzuki reaction and Schiff-base reaction in turn. In the DMF-H₂O (70 % v/v) solvent system, the PCTMT presents a good aggregation-induced enhancement (AIE) fluorescent effect and good selectivity and anti-interference for monitoring Co²⁺ and Cu²⁺ in water with a wide pH range. The probe's detection limit (LOD) reached 28.2 nM and 38.7 nM for Co²⁺ and Cu²⁺, respectively. The binding constants between PCTMT and Co²⁺ and Cu²⁺ are calculated as 1.8 ×10¹⁷ M^-2 and 2.3 ×10¹⁶ M^-2, at a 2:1 mol ratio. In the probe system, Co²⁺ and Cu²⁺can be distinguished by oxalate titration. The detection mechanism is discussed through testing analyses with the theoretical simulation calculation via the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The probe also indicates good detection capacities in real water samples. This study may promote the development of coordinated-type ion probes and innovation in water quality detection technology.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142120"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel fluorescent sensor based on the reuse of a biological matrix for the visual detection of bilirubin","authors":"Ying Yan ,&nbsp;Chunling Mao ,&nbsp;Hongzhan Xu ,&nbsp;Ning Liang ,&nbsp;Longshan Zhao","doi":"10.1016/j.molstruc.2025.142121","DOIUrl":"10.1016/j.molstruc.2025.142121","url":null,"abstract":"<div><div>Bilirubin (Bil) is crucial for diagnosing jaundice and assessing liver function. Dynamic monitoring of Bil levels helps evaluate disease progression and therapy efficacy. Consequently, developing a method for rapid and accurate detection of bilirubin is essential for clinical diagnosis and therapeutic decision-making. With an emphasis on green and sustainable development, this study employed discarded peels of Dioscorea polystachya (yam) as a carbon source to create green carbon dots (CDs) using a one-step hydrothermal process. The preparation method was uncomplicated and energy-efficient without any specialized treatment. The prepared carbon dots (Dp-CDs) derived from the peel of yam exhibit high water solubility, remarkable photostability, and exceptional biocompatibility. Static quenching, the inner filter effect (IFE) and the aggregation quenching effect among the groups were the main causes of the decrease in fluorescence intensity of Dp-CDs produced by Bil. The fluorescence sensor constructed with the peel of yam presented a favourable response to Bil, with its fluorescence intensity showing a linear relationship with Bil concentration in the range of 0.30 and 200 μM and a detection limit of 0.28 μM. This method effectively identified and detected Bil in serum and urine in clinical practice, achieving recoveries between 95.6 % and 104.5 %. In addition, a paper-based test strip was designed for this experiment, characterized by its portability, economy, and simplicity of visualization. Dp-CDs provide a solid foundation for rapid and accurate Bil detection, which is critical for early diagnosis and illness monitoring.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142121"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Low molecular weight hydrophobic associating polymer: Heterogeneity regulation performance and mechanisms","authors":"Han Zhao ,&nbsp;Dexin Liu ,&nbsp;Da Wu ,&nbsp;Yeliang Dong ,&nbsp;Jiaqiang Wang","doi":"10.1016/j.molstruc.2025.142091","DOIUrl":"10.1016/j.molstruc.2025.142091","url":null,"abstract":"<div><div>Hydrophobic associating polymers demonstrate exceptional heterogeneity regulation capabilities and extensive application potential in oilfields. Nonetheless, the regulation performance and mechanisms of low molecular weight hydrophobic associating (LMWHA) polymers require further investigation. This work presents a novel LMWHA polymer poly(N-Vinyl-2-Pyrrolidinone-co-Double hexadecyldimethylallyl ammonium chloride), referred to as NDC₁₆, and measured its fundamental properties. Its heterogeneity regulation performance was comparatively evaluated against conventional HPAM in both core groups and three-dimensional models. Subsequently, its regulation mechanisms were explored by rheological analysis and molecular dynamic simulation. The results indicated that the NDC₁₆ polymer functioned as a salt-thickening polymer, possessing a low molecular weight of 3.45 × 10⁵ and a viscosity exceeding that of HPAM at salinities above 5000 mg/L. The flooding experiments demonstrated that the NDC₁₆ polymer exhibited superior heterogeneity regulation performance compared to HPAM in both in-layer and interlayer dimensions. It could enhance oil recovery in low-permeability layers by 10 % more than HPAM, and the disparity in interlayer oil recovery diminished as permeability differences reduced. Concerning in-layer characteristics, it exhibited a more consistent oil saturation front edge compared to HPAM. The results of rheological analysis and molecular simulation demonstrated that the spatial structure of NDC₁₆ mostly consisted of hydrophobic associating microdomains, which led to the strong intermolecular interactions, systematic molecular organization, and resistance to aggregation breakdown. The special molecular structural characteristics enabled the LMWHA polymer to exhibit higher thickening, elasticity, and recovery capabilities throughout the flow process. Therefore, its heterogeneity regulation mechanism could be encapsulated as the synthesis of the elevated elasticity to enhance oil washing efficiency and superior recovery ability to increase permeability resistance in high permeability areas. This research enhances the comprehensive of the heterogeneity regulation mechanism of LMWHA polymer solutions and establishes the foundation for further investigations aimed at improving heterogeneity in polymer flooding in the future.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142091"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancing a novel Al2O3–Chitosan@activated carbon nanocomposite for indoor air quality: Examination of vapor-phase phenanthrene adsorption efficiency of air cleaner material","authors":"Kaan Isinkaralar ,&nbsp;Aydin Turkyilmaz ,&nbsp;Hüseyin Güran Ünal ,&nbsp;Ahmad Hosseini-Bandegharaei","doi":"10.1016/j.molstruc.2025.142126","DOIUrl":"10.1016/j.molstruc.2025.142126","url":null,"abstract":"<div><div>Herein, we report the chemical activation of <em>Triticum monococcum</em> (einkorn wheat) waste biomass (TRM) with ZnCl₂ to obtain a tailored activated carbon (TAC) and modified TAC (MTAC). Chitosan and aluminum oxide nanoparticles (CS–Al₂O₃@TAC) were incorporated to prepare MTAC. Both TAC and MTAC were exploited for the removal of non-polar phenanthrene (PHE) from the controlled gas steam. The effectiveness of the resulting MTAC was systematically investigated in the gas to solid-phase removal of PHE. Also, the physicochemical properties were evaluated by the Brunauer-Emmett-Teller specific surface area (583 m²g^-1 for TAC and 729 m²g^-1 for MTAC), Fourier transform infrared spectroscopy, scanning electron microscopy, thermogravimetric analysis, and powder X-ray diffraction. The findings revealed that the MTAC composite is a promising adsorbent for developing cost-effective filters to remove polycyclic aromatic hydrocarbons from indoor environments. The PHE adsorption on MTAC (85 mg g^-1) was higher than on TAC (60 mg g^-1) during the first 50 min, attributed to the oxygenated functional groups. The adsorption capacity of MTAC increased sharply at concentration of 300 ng m^-3 and then slowly increased up to 131 mg g^-1 at 500 ng m^-3. The adsorption isotherms at different temperatures were determined by thermodynamic parameters such as free energy (ΔG° = −2.59 kJ mol^-1 to −5.03 kJ mol^-1 for TAC; ΔG° = −5.69 kJ mol^-1 to −8.95 kJ mol^-1 for MTAC), enthalpy (ΔH° = 30.49 kJ mol^-1 for TAC; ΔH° = 36.53 kJ mol^-1 for MTAC), entropy (ΔS° = 0.14 kJ mol^-1 K for TAC; ΔS° = 0.15 kJ mol^-1 K for MTAC) and, overall, PHE adsorption was feasible, spontaneous, and endothermic. This work showed that incorporation of CS–NPs and Al₂O₃–NPs into TAC brings about better adsorption properties , compared to pristine TAC, which can be attributed to the modification of major functional groups. The desorption efficiency of TAC (73 %) and MTAC (86 %) decreased over five cycles of multiple reuse. Moreover, the adsorption capacity of MTAC remained noticeably higher than that of TAC, suggesting that chemical modification can enhance the removal of gas flow PHE.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142126"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685474","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}