Journal of Molecular Structure最新文献

{"title":"Synthesis, crystallographic, spectroscopic, quantum chemical studies and anticancer activity of novel pyrazoline derivative","authors":"Huda Khanam ,&nbsp;Shama Parveen ,&nbsp;Anil Kumar Gautam ,&nbsp;Akshay ,&nbsp;Anoop Kumar Gupta ,&nbsp;Monisha Banerjee ,&nbsp;Jyoti Pandey ,&nbsp;Monal Singh ,&nbsp;Devendra Pratap Rao ,&nbsp;Rohit Kumar Maurya ,&nbsp;Amit Kumar Gautam ,&nbsp;Hardesh K. Maurya ,&nbsp;Yashveer Gautam","doi":"10.1016/j.molstruc.2025.142742","DOIUrl":"10.1016/j.molstruc.2025.142742","url":null,"abstract":"<div><div>In this study, a novel Pyrazoline derivative viz. 1-(3-(3, 4-dimethoxyphenyl)-7-methoxy-3, 3 a, 4, 5-tetrahydro-2H-benzo [g] indazol-2-yl) ethan-1-one was synthesized and characterized using nuclear magnetic resonance (NMR), Fourier transforms infrared (FT-IR) spectroscopy and single-crystal X-ray diffraction. This compound was evaluated in a human cervical cancer cell line and showed significant anticancer activity. DFT quantum chemical calculations were performed to analyze the structural stability and electronic features. Intermolecular interactions were studied using Hirshfeld surfaces and fingerprint plots based on the X-ray diffraction data. The geometry was optimized at the B3LYP/6-31G(d, p) level and the calculated NMR chemical shifts were in good agreement with the experimental data. TD-DFT was employed to determine the electronic characteristics from the UV-visible spectrum. Additionally, Molecular Electrostatic Potential, Fukui Function, Nonlinear Optical Quality and Natural Bond Orbital analysis were performed to assess global reactivity parameters and other key properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142742"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116145","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":"CaZnFe2O4 modified with Azo-salicylaldehyde (CZFO@SiO2-Pr-Azo-SA) MNPs as a green nanoadsorbent for the removal of Rhodamine B and Pb(II) ions from water","authors":"Masoumeh Pouryavar ,&nbsp;Akbar Mobinikhaledi ,&nbsp;Najmieh Ahadi","doi":"10.1016/j.molstruc.2025.142729","DOIUrl":"10.1016/j.molstruc.2025.142729","url":null,"abstract":"<div><div>One of the threats to human and animal health is the presence of metal pollutants and dyes in the environment. In this research, a modified nanoadsorbent CZFO@SiO₂-Pr-Azo-SA MNPs was synthesized with a simple method (co-preparation method, functionalized with APTS and Azo-SA Ligand). The structure of this nanoadsorbent was determined using Fourier Transform Infrared Spectroscopy (FT-IR), X-Ray Diffraction Pattern (XRD), Thermogravimetric analysis (TGA). The performance of this prepared nanoadsorbent was investigated for the removal of Pb (ΙΙ) ions and Rhodamine B (RhB) dye from aqueous solution. Our findings showed that the adsorption process followed the Langmuir isotherm and according to the second-order model and removes pollutants in a single layer. A kinetic study revealed a second-order method for removal of both RhB days and Pb (ΙΙ) ions from an aqueous solution. Furthermore, the thermodynamic analysis describes the reaction process as exothermic.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142729"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131367","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":"Investigating urea-induced denaturation of human aurora kinase B: Integrated spectroscopic and computational approaches","authors":"Saba Noor ,&nbsp;Yuanyuan Wang ,&nbsp;Safikur Rahman ,&nbsp;Faez Iqbal Khan ,&nbsp;Anam Ashraf ,&nbsp;Ayesha Aiman ,&nbsp;Sana Saifi ,&nbsp;Mohini Singla ,&nbsp;Afzal Hussain ,&nbsp;Md. Imtaiyaz Hassan","doi":"10.1016/j.molstruc.2025.142724","DOIUrl":"10.1016/j.molstruc.2025.142724","url":null,"abstract":"<div><div>Aurora kinase B (AURKB) is an essential component of the chromosome passenger complex and plays a key role in cellular mitosis. Given that abnormal mitosis contributes to cancer pathogenesis, AURKB has emerged as a promising target for anti-cancer drug development. To explore the biophysical characteristics of AURKB, urea-induced denaturation study was performed at pH 7.5 and 25 °C using far-UV, circular dichroism, and tryptophan fluorescence spectroscopy studies. The spectroscopic probes were employed in determining the stability parameters, including Δ<em>G</em>⁰_D (Gibbs free energy change in the absence of urea), <em>C</em>_m (the midpoint of the denaturation curve, representing the molar urea concentration at which Δ<em>G</em>_D=0), and m (the slope of the Δ<em>G</em>_D versus [urea] plot) which were found to be 4.16 ± 0.3 kcal mol^-1, 2.84 ± 0.06 M and 1.46 ± 0.10 kcal mol^-1 M^-1 respectively. The normalized denaturation curves of these optical properties suggest that AURKB undergoes a two-stage denaturation process, with structural unfolding beginning at 2.0 M urea and complete loss of structure at 4.0 M urea. Also, increasing urea exposure reduced the catalytic activity of recombinant AURKB. Additionally, 200 ns molecular dynamics (MD) simulations were performed to gain atomistic insights into the structural changes in AURKB under increasing urea concentrations. The findings of MD simulations aligned with the spectroscopic data, revealing a clear pattern of AURKB unfolding upon an increase in urea concentration. Together, the spectroscopic and MD simulation findings provide a comprehensive understanding of the urea-induced unfolding mechanism and conformational dynamics of AURKB, offering valuable information for designing targeted AURKB inhibitors for therapeutic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142724"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178133","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 turn off fluorescent ionic liquid with carbazole fluorophore for sensing Fe2+ ions","authors":"Saurabh Vyas,&nbsp;Kavya Pandya,&nbsp;Neeru Singh,&nbsp;Roli Mishra","doi":"10.1016/j.molstruc.2025.142732","DOIUrl":"10.1016/j.molstruc.2025.142732","url":null,"abstract":"<div><div>In present work our group has synthesized novel Fluorescent Ionic liquid (FIL) based on carbazole fluorophore and was thoroughly characterized using different spectroscopic techniques. The synthesized FIL [CBZ-SB][Br] was screened for its metal detecting abilities against 13 heavy metal ions from which [CBZ-SB][Br] was selective towards Fe²⁺ only. The selectivity was further checked via different fluorescent titration experiments. The limit of detection (LOD) was estimated to be 1.09 × 10^–7 M and binding constant was measured to be 5.92 × 10² M^-1. Furthermore, the stability of [CBZ-SB][Br] was checked for different pH and temperature and was observed that it showed good stability in both at different pH and temperature. Furthermore, the reversible nature of [CBZ-SB][Br] was evaluated in presence of EDTA. In addition to that [CBZ-SB][Br] was utilized as staining agent for live cell imaging of HeLa cells.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142732"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170154","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":"Diethylenetriaminepentaacetic acid-modified covalent organic polymer for removal of four heavy metal ions from wastewater","authors":"Shihao Li,&nbsp;Xiaoqing Zhang,&nbsp;Yuelin Wang,&nbsp;Jiwei Shen,&nbsp;Yinmao Wei,&nbsp;Chaozhan Wang","doi":"10.1016/j.molstruc.2025.142722","DOIUrl":"10.1016/j.molstruc.2025.142722","url":null,"abstract":"<div><div>Heavy metal pollution has emerged as a global environmental challenge due to its pervasive contamination sources, severe ecological toxicity, and bioaccumulation potential in food chains. Adsorption has become a proven removal method among heavy metal removal methods. In this study, we successfully prepared a covalent organic polymers (COPs) TpBD-OH by 2,4,6-triformylphloroglucinol (Tp) and 3,3′-dihydroxybenzidine (BD-OH) via Schiff base reaction. Subsequently, the COPs was modified with diethylenetriaminepentaacetic acid (DTPA) dianhydride to prepare TpBD-OH@DTPA. This material can efficiently remove heavy metal ions. The adsorption isotherm studies indicate that TpBD-OH@DTPA exhibits Langmuir adsorption behavior for Cu(II), Pb(II), and Co(II), with maximum adsorption capacities of 432.9 mg·g⁻¹, 227.8 mg·g⁻¹, and 76.9 mg·g⁻¹, respectively. The adsorption of Ni(II) is more in line with the Freundlich model, with a maximum adsorption capacity of 83.1 mg·g⁻¹. Kinetic analysis reveals that the adsorption process conforms to the pseudo-second-order model, with chemical adsorption being the dominant mechanism. Thermodynamic studies show that the adsorption is an endothermic reaction. Combining experimental and XPS analysis, the adsorption mechanisms include chelation, electrostatic interaction, π-cation interaction, and ion exchange. After five adsorption-desorption cycles, the material still maintains good performance. This material exhibits stable adsorption effects in various water matrices and has application potential. Finally, the crystallinity of TpBD-OH materials was optimized by the pre-polymerization-crystallization method, and materials with higher crystallinity were prepared.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142722"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116128","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":"Preparation of a glioma-targeted drug-loading amphiphilic peptide to inhibit glioma proliferation","authors":"Shuai Shao,&nbsp;Guoqiang Liu,&nbsp;Jian Wang,&nbsp;Zhiqiang Chen,&nbsp;Li Li","doi":"10.1016/j.molstruc.2025.142737","DOIUrl":"10.1016/j.molstruc.2025.142737","url":null,"abstract":"<div><div>Gliomas, representing approximately 30 % of central nervous system tumors and 80 % of intracranial malignancies, remain highly challenging to treat due to poor prognosis and inevitable postoperative recurrence driven by chemoresistance. Conventional modalities such as surgery, chemotherapy, and radiotherapy are insufficient, highlighting the urgent need for novel strategies. In this study, we report a core–shell nano-drug delivery system (1@CP1@TMZ) constructed via amphiphilic cyclic peptide–metal coordination self-assembly. Structural characterization through FTIR, SEM, PXRD, and TGA confirms the successful loading of TMZ, with 1@CP1@TMZ displaying a nanoporous layered morphology (100–500 nm) and maintaining good structural integrity. The system integrates: (1) efficient encapsulation of copper complex (CP1) within a rationally designed cyclic peptide ligand (compound 1) via coordination-driven assembly; (2) highly selective fluorescence detection of TMZ, achieving a signal variation of &lt;5 % against ten clinically relevant antibiotics and a detection limit of 0.35 μM, with strong linearity across 0–65 μM (R² = 0.9862); and (3) dynamic fluorescence switching behavior based on photoinduced electron transfer (PET), enabling real-time monitoring of TMZ binding and release. Biological evaluation demonstrated that 1@CP1@TMZ significantly inhibited the proliferation of glioblastoma cell lines (U251 and T98G) after 48 h of treatment, accompanied by downregulation of ERBB4 mRNA expression, suggesting a potential mechanism of action. Collectively, these findings underscore the promise of 1@CP1@TMZ as a dual-function platform for fluorescence-guided monitoring and precision therapy of gliomas.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142737"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134128","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":"Crystal structure revision of the natural 3β,11-dihydroxy-9,11-secosteroids bearing a 5,6-epoxy group by single-crystal X-ray diffraction and NMR data","authors":"Jyh-Horng Sheu ,&nbsp;Atallah F. Ahmed ,&nbsp;You-Ying Chen ,&nbsp;Li-Guo Zheng ,&nbsp;Su-Ying Chien ,&nbsp;Yen-Ju Tseng ,&nbsp;Jui-Hsin Su ,&nbsp;Ping-Jyun Sung","doi":"10.1016/j.molstruc.2025.142734","DOIUrl":"10.1016/j.molstruc.2025.142734","url":null,"abstract":"<div><div>A comprehensive structural analysis of a reported natural product, previously identified as 3<em>β</em>,11-dihydroxy-5<em>β</em>,6<em>β</em>-epoxy-24-methylene-9,11-secocholestan-9-one (<strong>1</strong>) and reisolated from the Taiwanese octocoral <em>Sinularia lochmodes,</em> was conducted. Reanalysis of the NMR spectra together with X-ray crystallographic data, led to the revision of this compound from structue <strong>1</strong> to its stereoisomer, 3<em>β</em>,11-dihydroxy-5<em>α</em>,6<em>α</em>-epoxy-24-methylene-9,11-secocholestan-9-one (<strong>2</strong>). Based on the NMR data of <strong>2</strong>, several reported 3<em>β</em>,11-dihydroxy-9-oxo-9,11-secosteroids structures possessing 5,6-epoxy group should be revised. This study also provides the relationship between the ¹H/¹³C NMR spectroscopic data and the absolute configurations of the 9,11-secosteroids possessing either 5<em>α</em>,6<em>α</em>- or 5<em>β</em>,6<em>β</em>-epoxy group.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142734"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116146","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":"Tetramethylpyrazine cocrystals with two flavonoids: Crystal structures, theoretical calculation, and sublimation investigation","authors":"Xu Zhang,&nbsp;Jun-Feng Hong,&nbsp;Ai-Hong Yang,&nbsp;Xi Wang","doi":"10.1016/j.molstruc.2025.142733","DOIUrl":"10.1016/j.molstruc.2025.142733","url":null,"abstract":"<div><div>Ligustrazine (tetramethylpyrazine, TMP) is an important bioactive component in traditional Chinese herb <em>Chuanxiong</em> and exhibits comprehensive pharmacological activities. However, the strong sublimation tendency critically limits its application. Cocrystallization has been regarded as a promising strategy to modulate the physiochemical properties of drugs without altering their chemical structures. Therefore, drug−drug cocrystals of TMP with diverse flavonoids were screened in this paper, and two new cocrystals with kaempferol (KAE) and phloretin (PHL) were successfully fabricated and named KAE−TMP and PHL−TMP, which were characterized via a series of techniques, including single-crystal X-ray diffraction, powder X-ray diffraction, Fourier transform infrared spectroscopy, differential scanning calorimetry, and thermal gravimetric analyzer. Single-crystal X-ray diffraction analysis revealed KAE−TMP and PHL−TMP featured 1D loop-like chains and 2D layers linked via classic hydrogen bonds. Further, KAE−TMP revealed a fascinating 1D→3D polycatenated architecture. Meanwhile, various supramolecular interactions, such as π···π, <em>C</em> − <em>H</em>···π, <em>C</em> − <em>H</em>···O, and so on, worked together to stabilize and afford their 3D structures. Hirshfeld surface analysis and 2D fingerprint plots were performed to quantitatively evaluate the interaction with TMP in two cocrystals and in pure TMP solid for comparison. Significantly, sublimation experiments demonstrated the sublimation tendency of two cocrystals was intensively reduced than that of TMP monomer. No &gt;1 % weight loss was observed for both cocrystals, and this can be ascribed to the perspective <em>O</em> − <em>H</em>···N hydrogen bonds and other interactions with flavonoids.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142733"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170522","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":"Chiral quaternized nopinane-annelated 4,5-diazafluorenes: electrochemical and photochemical properties","authors":"Eugene S. Vasilyev ,&nbsp;Ivan A. Trenikhin ,&nbsp;Grigoriy A. Matrosov ,&nbsp;Ekaterina A. Artyukha ,&nbsp;Pavel A. Zaikin ,&nbsp;Alexandr V. Mikheilis ,&nbsp;Alexander M. Agafontsev ,&nbsp;Tatyana V. Rybalova ,&nbsp;Alexey V. Tkachev","doi":"10.1016/j.molstruc.2025.142718","DOIUrl":"10.1016/j.molstruc.2025.142718","url":null,"abstract":"<div><div>Nopinane-annelated 4,5-diazafluorene and its derivatives can be easily converted into its mono- and diquaternized derivatives by reaction with methyl iodide and 1,2-dibromoethane respectively. 9,9-Dimethylated diquaternized dibromide salt has been converted into PF₆-salt by anion-exchange reaction. The chemical structures of new compounds were proven by spectroscopic methods and X-ray study. Electrochemical and photophysical studies for diquaternized compounds were made. PF₆-salt of dimethyldiazafluorene derivative demonstrates two-step reversible electrochemical reduction.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142718"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131370","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":"Investigating the surface structure effects of dual polymer coatings on eriochrome black T adsorption: A DFT and artificial intelligence approach based on ANN modeling","authors":"Taoufiq Bouzid,&nbsp;Abdelali Grich,&nbsp;Aicha Naboulsi,&nbsp;Hicham Yazid,&nbsp;Ali Elbasraoui,&nbsp;Mamoune El Himri,&nbsp;Abdelmajid Regti,&nbsp;Mohammadine El Haddad","doi":"10.1016/j.molstruc.2025.142726","DOIUrl":"10.1016/j.molstruc.2025.142726","url":null,"abstract":"<div><div>Several research studies have focused on utilizing activated carbon (AC) in waste treatment through adsorption, a conventional method. The ongoing modification of activated carbon is vital for enhancing its adsorption capacity. In line with this goal, our study introduces a novel modification using a new polymer, Poly(aniline-formaldehyde) (PF), in place of the traditional polyaniline (PA) modification. This novel approach brings novelty to our research. Our investigation involves a comparison between activated carbon activated with H₃PO₄, activated carbon coated with polyaniline (ACN-P@PA), and activated carbon coated with Poly(aniline-formaldehyde) (ACN-P@PF), for the adsorption of Eriochrome black T (EBT) as toxic dye.</div><div>This study incorporates various characterization techniques, including SEM, EDS, FTIR, XRD, and zeta potential, To validate the coating of two polymers on the AC_NgG-p. Additionally, Artificial Intelligence (AI) is employed in this research, providing modernity and predictive solutions to enhance the adsorption. We also utilized experimental design as a crucial method in preparing Poly(aniline-formaldehyde) on activated carbon. Through experimental optimization, we employed DFT calculations as a theoretical technique to enhance our comprehension of the adsorption of Eriochrome black T by activated carbon coated with Poly(aniline-formaldehyde). As a result of this study, we obtained the following findings: at pH 2, with an adsorbent mass of 10 mg and a concentration of 150 mg/L, the adsorption capacity reached 700.01 mg/g. Using the ANN model, we optimized the process by addressing the pH 2 limitation, adjusting it to pH 7. By setting the optimal adsorbent mass to 40 mg, we achieved a higher removal rate.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142726"},"PeriodicalIF":4.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144204753","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}