Inorganic Chemistry Frontiers
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2017
·Vol. 4
·期 10
·1654-1659
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IF 4.036
Yilin Wang,Yunchen Wang,Jie Su,Xiaowei Song,Wei Wan,Jihong Yu
Silicogermanate (JU110) with an interrupted open-framework has been synthesized by using a hydrothermal method using 1,1′-(1,4-phenylenebis(methylene))bis(1-methylpyrrolidin-1-ium) hydroxide as an organic structure-directing agent (OSDA). Silicon and fluoride anions were introduced to the concentrated-gel synthesis system, and different synthetic parameters influencing the synthesis were discussed. The structure of JU110 was characterised by using rotation electron diffraction (RED) and high-resolution powder X-ray diffraction. JU110 crystallizes in the space group Fm2m (No. 42) with a = 13.9117(2) Å, b = 18.2980(3) Å and c = 32.7800(6) Å. The structure is constructed by the sti layers found in the STI framework that are pillared by D4R/Ge7 units to form a large cavity, showing 10-ring openings along [100] and 9-ring openings along [110]. Thermal stability studies showed that the framework was maintained with the loss of water molecules, but collapsed with the removal of charge-compensating cations.
研究领域:
材料科学
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晶体学
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产品关联
DOI
高影响因子
Frontiers in Nutrition
·
2025
·
IF 5.1
Huiyu Yang,Xinrui Zhang,Yang Gao,Zhuang Peng,Bo Su,Kai Li,Cunlin Zhang
Introduction: Melatonin and 5-hydroxytryptophan (5-HTP), known for benefits in regulating sleep and combating depression, respectively, are incorporated into dietary supplements. Rapid and accurate identification of dietary supplement types and their contents remains a significant challenge in ensuring food safety.Methods: In this study, qualitative and quantitative analysis of melatonin and 5-HTP was performed using Raman spectroscopy, powder X-ray diffraction (PXRD), and terahertz time-domain spectroscopy (THz-TDS). Purity and crystal structures of the samples were investigated using Raman spectroscopy and PXRD, establishing the foundation for terahertz (THz) simulations.Results and discussion: The Raman spectroscopy results demonstrate that the characteristic Raman peaks of melatonin and 5-HTP in the range from 170 cm−1 to 1700 cm−1 were observed at 1356 cm−1 and 1,304 cm−1, respectively. Results of THz revealed that melatonin and 5-HTP each have five THz characteristic peaks, which distinguish these substances. The peak of melatonin at 1.23 THz shows a good linear fit with the mass fraction, while 5-HTP has a similar relationship at 1.14 THz. Then, L-tryptophan, a common contaminant in the production of melatonin and 5-HTP, was successfully identified within the mixture. Finally, it is demonstrated that THz technology can effectively detect melatonin and 5-HTP in commercial dietary supplements. This study establishes a rapid, efficient, and non-destructive approach for the regulation and quantitative analysis of dietary supplements.
研究领域:
食品安全
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分析化学
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生物医学
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产品关联
DOI
PubMed
高影响因子
AMERICAN MINERALOGIST
·
2023
·Vol. 108
·期 7
·1357-1367
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IF 3.1
Qi Tao,Chaogang Xing,Seungyeol Lee,Long Yang,Qingjin Zeng,Shangying Li,Tianqi Zhang,Guanglie Lv,Hongping He,Sridhar Komarneni
An aluminum-free zinc-bearing smectite (Zn-smectite) was synthesized under hydrothermal conditions, together with its magnesium substituted products. Its layer charge calculated by cation exchange capacity (CEC) is 117.4 mmol/100 g. Powder X-ray diffraction (XRD) revealed turbostratic stacking and showed that the d 06l value of the Zn-smectite was >1.525 Å, indicating that it is trioctahedral. Its d 001 value increased from ca.12.8 Å to ca. 16.0 Å after ethylene glycol (EG) saturation. The Zn-smectite did not irreversibly collapse after heating the Li + -saturated sample to 300 °C, suggesting that its layer charge was generated from octahedral-site vacancies (defects). The Zn-smectite resembles zincsilitelike minerals with interlayer Na + and Zn 2+ . The intralayer structure of zincsilite was confirmed by pair distribution function (PDF) analysis, and the whole crystal structure was built and optimized by DFT calculation in the CASTEP module of the Materials Studio software. Synthetic zincsilite is triclinic, space group P 1, and its optimized unit-cell parameters are: a = 5.294 Å, b = 9.162 Å, c = 12.800 Å, α = 90.788°, β = 98.345°, and γ = 90.399°.
研究领域:
矿物学
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材料科学
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DOI
高影响因子
DALTON TRANSACTIONS
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2019
·Vol. 48
·期 34
·12888-12894
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IF 4.052
Yue-Qiao Hu,Hong-Yan Hui,Hong-Qiang Wen,Yanyan Wang,Wei-Quan Lin,De-Suo Yang,Guo-Dong Feng
The structural information of a material in both the solid state and solution state is essential to the in-depth understanding of the properties of inorganic–organic hybrid materials. A one-dimensional (1D) lead bromide formulated as [H][NH3(CH2)2SS(CH2)2NH3][H2O][PbBr5] (1) could be converted into a new two-dimensional (2D) complex, [NH3(CH2)2SS(CH2)2NH3][PbBr4] (2), by soaking the crystals in water. The isolated 2D compound showed single-layer lead-halide perovskite structures. Electrospray ionization mass spectrometry (ESI-MS) analyses of the reaction solution revealed that the [PbBr3]− fragments are initially formed from the rapid decomposition of the 1D [PbBr5]3− chains and subsequently reassemble into 2D [PbBr4]2− layers, which was verified by powder X-ray diffraction (PXRD) and microcalorimetry. Because of the decomposition and reassembly process, complex 1 could be used as a precursor to synthesize M2+-doped 2D lead bromide perovskites, namely, Mn@2, Ni@2 and Cd@2. In addition, preliminary tests indicated that complex 2 exhibited a lower optical band gap (3.25 eV) and higher electrical conductivity (3.2 × 10−11 S cm−1) than complex 1 (3.38 eV, 5.4 × 10−12 S cm−1).
研究领域:
材料科学
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化学
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DOI
PubMed
高影响因子
CRYSTENGCOMM
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2017
·Vol. 20
·期 2
·164-172
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IF 3.474
Li Ding,Shanghong Zong,Leping Dang,Zhanzhong Wang,Hongyuan Wei
Salt-dependent polymorphic control of glycine was investigated by using the microdroplet technique in this work. Sodium chloride (NaCl) was chosen as the additive to probe the influence of inorganic ions on the polymorphic nucleation of glycine. The thermodynamics and nucleation kinetics of glycine polymorphs in microdroplets were systematically analyzed based on the microdroplet technique. The crystal structures of the polymorphs were confirmed by powder X-ray diffraction (PXRD). The results illustrate that the critical concentration of NaCl required to induce the pure γ-form in the microdroplets is lower than that in the conventional method, which means that the microdroplet technique is more sensitive for the control of polymorph nucleation. The polymorphic nucleation selectivity of glycine was then discussed in view of classical nucleation theory. The results demonstrate that NaCl reduces the nucleation energy barrier of the γ-form of glycine, and for the same form of glycine, crystallization by the conventional method has a higher interfacial tension than in microdroplets.
研究领域:
材料科学
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化学
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晶体学
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产品关联
DOI
高影响因子
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
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2023
·Vol. 332
·期 4
·1367-1376
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IF 1.6
Chen Si-han,Wang Han-qing
Uranyl coordination polymers have caught more and more attention due to their rich topological structures and potential practical applications in nuclear waste processing and management. In this work, four novel uranyl coordination polymers have been successfully synthesized by the utilization of a semirigid ligand and uranyl nitrate under hydrothermal reactions through the introducing of different kinds of auxiliary ligands (NaCl, oxalate acid, succinic acid). Therein, the powder X-ray diffraction, Infrared spectroscopy and luminescence properties of compounds 3 and 4 are investigated.
研究领域:
材料科学
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核化学
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晶体学
✓ 已验证
DOI
高影响因子
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2015
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IF 2.587
Xia Zhang,Qiuxiang Yin,Wei Du,Junbo Gong,Ying Bao,Meijing Zhang,Baohong Hou,Hongxun Hao
The crystal structures of monohydrate and anhydrous substance were determined from the single crystals for the first time. The phase transformation between anhydrate and monohydrate of sodium dehydroacetate was in situ investigated by using Raman spectroscopy. The mechanism of the phase transformation was proposed. The results showed that the monohydrate crystalline phase of sodium dehydroacetate can transform to anhydrous phase through solid–solid transformation upon heating or solution-mediated phase transformation. From powder X-ray diffraction (PXRD) patterns and thermal gravimetric analysis (TGA) data, it was found that the anhydrous crystals obtained by these two methods are the same in structure. However, the scanning electron microscopy (SEM) results revealed that the surface of the anhydrous sodium dehydroacetate crystals obtained by high-temperature dehydration was much rougher than that obtained by solution-mediated phase transformation. Furthermore, the dynamic vapor sorption (DVS) results showed that the anhydrous crystals with rough surface had faster hydration rate than the anhydrous crystals with smooth surface when increasing humidity. The reasons behind these phenomena were discussed.
研究领域:
药物化学
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晶体学
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药剂学
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材料科学
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物理化学
✓ 已验证
DOI
高影响因子
CRYSTAL GROWTH & DESIGN
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2025
·
IF 3.4
Min Xue,Junjie Fu,Furui Shang,Gang Wang,Lei Zhang,Hongjuan Lv
Two acylhydrazone derivatives with long-chain alkyl groups, DHS (salicylaldehyde-based) and DHN (naphthaldehyde-based), were designed and synthesized. Both compounds exhibited supramolecular gelation abilities, and DHN was a supergelator for benzene. The single-crystal X-ray diffraction analysis revealed that DHS forms dimers via intermolecular hydrogen bonding. The powder X-ray diffraction (PXRD) studies showed that DHS adopts different repeating units in benzene and propanol gels. Based on the results obtained from single-crystal structure, PXRD, and mass spectrometry measurements, a plausible self-assembly evolution of gelator molecules was proposed. This work demonstrated that the single-crystal structures could provide critical insights into the molecular packing of the gel state. The fluorescence spectra and in situ monitoring of the gelation process confirmed that both DHS and DHN possess typical aggregation-induced emission (AIE). Notably, DHS functions as a highly sensitive optical chemosensor for Al3+, achieving quantitative detection with a remarkable minimum detection limit of 4.79 nM.
研究领域:
材料科学
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超分子化学
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分析化学
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有机化学
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晶体学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2021
·
IF 3.178
Qi-Chao Yang,Dong-Fang Qiu,Yuan-Lin Dang,Zhan-Ping Qiao,Zhi-wei Xu
Two equilibrium diagrams of the ternary system (CsX + MnX 2 + H 2 O, X = Cl, Br) at 298.15 K are reported in this paper. Each system has two double salts (CsMnX 3 ·2H 2 O and Cs 2 MnX 4 ·2H 2 O X = Cl, Br) in it and the elements of all double salts in phase diagrams are confirmed by Schreinemaker method. Equilibrium phase diagrams show that the chloride double salts are congruently soluble compounds in water, however that the bromide double salts are incongruently soluble compounds in water. All the double salts are characterized by titrimetric analysis, powder X-ray diffraction, thermogravimetric and differential thermalanalysis. The enthalpies of formation of these double salts are first calculated by measuring their enthalpies of dissolution.
研究领域:
物理化学
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无机化学
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热力学
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产品关联
DOI
高影响因子
PHARMACEUTICAL RESEARCH
·
2025
·
IF 4.3
Lu Tianshu,Wu Yiyang,Xiong Ping,Zhong Hao,Ding Yang,Li Haifeng,Ouyang Defang
Objective Amorphous solid dispersion (ASD) is widely utilized to enhance the solubility and bioavailability of water-insoluble drugs. However, conventional experimental approaches for ASD development are often resource-intensive and time-consuming. Machine learning (ML) algorithms have great potential to predict ASD formulations but face the challenge of extensive data to construct reliable models. Current study aims to predict the formation of both binary and ternary ASD by combined high-throughput screening (HTS) and ML approaches. Methods Micro-quantity HTS was conducted to generate 1272 binary and ternary solid dispersions using solvent evaporation method. The Powder X-Ray Diffraction (PXRD) was used to characterize the amorphous state of formulations. The results indicated that 188 formulations successfully formed amorphous solid dispersions (ASDs), while 1084 resulted in crystalline formations. Models development employed nested cross-validation with four algorithms: Light Gradient Boosting Machine (LGBM), Random Forest (RF), Support Vector Machine (SVM), and Multi-Layer Perceptron (MLP). Results The RF model for ASD formation achieved 96.7% accuracy on the in-house HTS dataset, with a precision of approximately 87.9% and an F1 score of 83.6%. Furthermore, the RF model trained with milligram-scale HTS experimental data could effectively predict the large-scale ASD formulations from the literature, highlighting its promise as a powerful tool for advancing ASD prediction. Conclusion In summary, the combination of HTS experiments and ML techniques provides a valuable reference framework for ASD development, greatly minimizing both time and material usage in the selection of formulations during the early stages of drug discovery with a limited quantity of API. Graphical The workflow of this study involves a micro-quantity HTS experiment that generated over a thousand homogeneous data points for ML model development. The RF model demonstrated strong performance on a large-scale external dataset for ASD prediction, significantly saving time and material usage in formulation development, particularly during early drug discovery.
研究领域:
药学
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药物发现
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材料科学
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计算化学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2023
·
IF 6
Zeren Shang,Weiguo Hu,Guangle Wang,Chenyang Zhao,Ning Wei,Tong Deng,Baohong Hou,Songgu Wu,Junbo Gong
Preparation of eutectic mixture is considered to be an efficient means to improve physical and chemical properties in many fields. In this work, three pesticide-pesticide eutectic systems of boscalid with diniconazole, uniconazole and 3,6-dichloropicolinic acid were prepared by mechanochemical method. The formation of eutectic mixtures was identified by differential scanning calorimetry and powder X-ray diffraction characterizations. From the constructed solid–liquid phase diagrams, it is discovered that these eutectic systems could form a eutectic when the molar fraction of boscalid is 0.500. In addition, all eutectic temperatures are more than 29 K lower than the higher melting points of the constituents in the systems, which eliminates the issue of the poor thermal stability of constituents and enables the treatment of them using melting-based operations. Ideal model and COSMO-RS theory also calculate these solid–liquid phase diagrams relatively accurately, and the calculated activity coefficient values prove that these systems do not deviate significantly from the ideal state. The distinct non-ideality at the eutectic composition of the three systems also suggests that the interactions of the three coformers and the boscalid differ. The formation of eutectic mixtures was further confirmed by other solid state characterizations including mid-infrared spectroscopy, Raman spectroscopy and etc. The accelerated stability test indicates the good stability of the three eutectic mixtures. Furthermore, the water solubility study suggests the boscalid in the eutectic systems has a higher solubility than raw boscalid. By using COSMO-RS modelling, the most typical homo/hetero-molecular complexes of these pesticides were obtained and analyzed. Based on the trend of affinity characterized by the Gibbs free energy of the generation of molecular complexes, it could be inferred that eutectic point could be viewed as the state for which affinity of hetero-molecular complexes is greatest. The affinity of hetero-molecular complexes also presents the interaction between boscalid and 3,6-dichloropicolinic acid is greater than the other two pesticides at the eutectic point. Furthermore, the calculated solvation free energies document the intermolecular interaction plays an important role in stabilizing the three eutectic systems. These eutectic systems solve the problem that the three coformers are unsuitable for melting-based procedures and improve the solubility, making them potential options for future pesticide formulation development.
研究领域:
农药化学
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物理化学
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF LUMINESCENCE
·
2019
·
IF 2.961
Pengfei Chen,Huichao Zhu,Lin Kong,Yupeng Tian,Jiaxiang Yang
Two novel carbazole derivatives containing tetraphenylethylene and cyano groups have been synthesized and characterized. The only difference between TPECZ and TPECZBr is at the C-8 and C-1 positions with or without a Br atom. Interestingly, they exhibited similar photophysical properties in solution, while their quantum yields and molecular packing models in solid state were significantly different. It was confirmed by single crystal structure analysis that the presence of a Br atom changed the molecular packing. Meanwhile, the two compounds exhibit mechanochromism (MC) behaviors, that the fluorescence emissions can be changed between yellow and orange. The powder X-ray diffraction (PXRD) and differential scanning calorimetry (DSC) suggested that the MC mechanism of TPECZ and TPECZBr can be correlated with a phase transition between crystalline and amorphous states.
研究领域:
材料化学
·
光物理化学
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）