Journal of Molecular Structure最新文献

{"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":"Structure and optical properties of lanthanide complexes with scorpionate-like bis-carbacylamidophosphate ligand tetramethyl[pyridine-2,6-diyldi(iminocarbonyl)]diamidophosphate","authors":"N.S. Kariaka ,&nbsp;V.A. Ovchynnikov ,&nbsp;I.P. Olyshevets ,&nbsp;S.S. Smola ,&nbsp;N.V. Rusakova ,&nbsp;V.V. Dyakonenko ,&nbsp;S.V. Shishkina ,&nbsp;V.M. Amirkhanov","doi":"10.1016/j.molstruc.2025.142070","DOIUrl":"10.1016/j.molstruc.2025.142070","url":null,"abstract":"<div><div>The solvent free lanthanide complexes [Ln(HL)₂NO₃] (Ln = Eu, Gd, Tb) with scorpionate type bis-carbacylamidophosphate ligand tetramethyl[pyridine-2,6-diyldi(iminocarbonyl)]diamidophosphate (H₂ L) were synthesized. IR, diffuse reflectance, and luminescence spectroscopy measurements were carried out for their characterization. The crystal structure of the gadolinium complex was solved. It has been established that the ligands are coordinated to the lanthanide ion in a scorpionate way with formation of six-membered and twelve-membered metal cycles. H₂L, [HL]⁻ and NaHL were theoretically studied by DFT calculations. The analysis of the HOMO-LUMO gap has shown that the anion [HL]⁻is less stable than the molecular form of the ligand, however, the sodium cation in NaHL crystal structure stabilizes the deprotonated form of the ligand. The DFT quantum chemical calculations of the vibrational wavenumbers were performed for the H₂L and NaHL. The europium and terbium complexes exhibit sensitized f-f luminescence with decay times at room temperature equal to 1.63 and 1.96 ms, respectively. Based on luminescence excitation spectra, the ligand-to-metal energy transfer in the europium complex was found to be strongly temperature dependent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142070"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685040","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}

{"title":"The effective combination of tetrazoles, 1,2,4-triazole and dinitromethyl: A sensible strategy for energy and stability balance","authors":"Xianfeng Wang ,&nbsp;Feng Yang ,&nbsp;Jianshuo Cheng ,&nbsp;Shuaijie Jiang ,&nbsp;Xiaofeng Yuan ,&nbsp;Qiuhan Lin ,&nbsp;Pengcheng Wang ,&nbsp;Yuangang Xu ,&nbsp;Ming Lu","doi":"10.1016/j.molstruc.2025.142109","DOIUrl":"10.1016/j.molstruc.2025.142109","url":null,"abstract":"<div><div>The functionalization of double nitrogen-rich heterocycles as molecular frameworks represents an effective strategy for achieving a balance between high energy density and safety in energetic materials. In this study, a novel energetic compound <strong>8</strong>, characterized by its high density and low sensitivity (<em>ρ</em> = 1.88 <em>g</em>·cm⁻³, <em>D</em> = 8975 m·s⁻¹, IS = 20 J, FS = 180 N), along with its energetic salts <strong>4, 5, 6</strong> and <strong>7</strong>, were synthesized using 1<em>H</em>-tetrazole-5-hydrazinecarboxylic acid as the precursor. These compounds demonstrated remarkable energetic performance (<em>D</em>&gt;8100 m·s⁻¹ and <em>P</em>&gt;24.0 GPa) coupled with high stability (IS≥20 J, FS≥180 N), with compounds <strong>4, 6</strong> and <strong>7</strong> also exhibiting good thermal stability (<em>T</em>_dec&gt;175 °C). Notably, hydroxylamine salt <strong>6</strong> stands out with its overall performance, featuring high density (<em>ρ</em> = 1.85 <em>g</em>·cm⁻³), excellent detonation characteristics (<em>D</em> = 8868 m·s⁻¹, <em>P</em> = 32.61 GPa), remarkable thermal stability (<em>T</em>_dec = 193.7 °C), and low mechanical sensitivity (IS = 25 J, FS = 220 N). This study provides valuable insights for designing and exploring novel high-energy compounds with improved stability characteristics.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142109"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705150","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":"Investigation of binding mechanism for newly synthesized apigenin derivatives with xanthine oxidase: Spectroscopic and computational approach","authors":"Yan Liu,&nbsp;Dehong Yu,&nbsp;Yi Liu,&nbsp;Lizi Li,&nbsp;Can Yang,&nbsp;Hao Chen,&nbsp;Yanfang Li","doi":"10.1016/j.molstruc.2025.142112","DOIUrl":"10.1016/j.molstruc.2025.142112","url":null,"abstract":"<div><div>In this work, six apigenin derivatives were synthesized by coupling the 4′‑hydroxyl group of the B-ring of apigenin with an alkyl group. All of them displayed more inhibition potency <em>in vitro</em> than positive controls (allopurinol) and stat point (apigenin) against xanthine oxidase (XO). Further binding mechanism exploring of the two most potent inhibitors (<strong>C3</strong> and <strong>C5</strong>) with XO was performed by enzyme kinetic analysis, spectroscopic methods (including molecular steady-state fluorescence, time-resolved fluorescence, three-dimensional fluorescence, differential scanning fluorimetry), isothermal titration calorimetry (ITC), and computational approach (molecular docking and molecular dynamic simulations). The achieved results revealed that both <strong>C3</strong> (Ki of 75 nM) and <strong>C5</strong> (Ki of 91 nM) are reversible competitive inhibitors and their binding to XO exhibited static bursts. The thermodynamic information of two inhibitor-XO complexes and the impact of binding on the thermal stability of XO were unveiled. The hydrophobic substituents at the 4′-position of <strong>C3</strong> and <strong>C5</strong> play an important role in enhancing inhibition ability. The binding of <strong>C3</strong> and <strong>C5</strong> to XO caused a change in the protein conformation, affecting the microenvironment of the key amino acid residues of XO. The computational interaction justified the experimental binding interaction of two inhibitors with the current study afforded comprehensive and valuable information to understand the impacts of apigenin derivatives on the structure, activity, and function of XO, and offered ideas for the design of novel inhibitors with flavonoid skeleton that possess stronger affinity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142112"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705154","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":"Exploring sulfathiourea solvate structures: A combined experimental and computational study on crystal forms, desolvation, and stability","authors":"Leonie I. Reumayr ,&nbsp;Volker Kahlenberg ,&nbsp;Doris E. Braun","doi":"10.1016/j.molstruc.2025.142124","DOIUrl":"10.1016/j.molstruc.2025.142124","url":null,"abstract":"<div><div>Sulfathiourea (STU), a sulfonamide derivative, underwent an extensive solvate screening program, leading to the discovery of the first solvates of this compound. Six solvates were identified, five of which were successfully solved using X-ray powder diffraction data, complemented by electronic structure calculations. Among these, three are monosolvates (with dimethyl sulfoxide, tetrahydrofuran, and dimethyl carbonate). The DMSO solvate exhibits the highest stability of all the solvates, attributed to numerous stabilizing STU···DMSO and DMSO···DMSO interactions. The remaining three solvates are 1,4-dioxane solvates, two of which are polymorphs with hemisolvate stoichiometry. Each of the solvates adopts a unique packing arrangement, with their formation dependent on the starting anhydrate and processing time. Notably, two of the 1,4-dioxane solvates act as intermediates during the formation of the most stable of the three 1,4-dioxane solvates. Pairwise intermolecular energy calculations for all structurally resolved solvates revealed that solvent molecules play a crucial role in stabilizing the lattice energy of these multicomponent solid-state forms. This study, therefore, provides valuable insights into the structural characteristics of STU solvates and their impact on solid-form stability and expands the structural knowledge of sulfonamides.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142124"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}