INTERNATIONAL JOURNAL OF PHARMACEUTICS
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2024
·
IF 5.3
Binbin Liu,Changrui Li,Ziqiao Chen,Xiao Ou,Shuting Li,Ao Li,Pin Chen,Ming Lu
Drug-polymer inclusion complex (IC) has been viewed as a novel solid form of drugs for property modification. Nonetheless, our understanding of the formation mechanism remains limited. This work aims to provide insight into the molecular processes governing the structural construction of carbamazepine (CBZ) and griseofulvin (GSF) channel-type ICs in the presence of guest polymers. Leveraging microdroplet melt crystallization , we successfully unveiled the single-crystal structures of these ICs, enabling structural analysis, density functional theory calculations, and molecular dynamics simulations. The results collectively elucidate the disparity between CBZ and GSF channels in terms of their autonomy in the absence of guest polymers. CBZ molecules can spontaneously assemble into stable channel structures independently, capitalizing on their unique mortise-tenon architecture and robust π…π interactions. Conversely, GSF channels lack sufficient support from weak Cl…O and C-H…π intermolecular interactions and necessitate the insertion of guest molecules to stabilize their structures. We further calculated the eleven structurally determined drug-polymer ICs and found that their channel sizes consistently fall within a narrow range of 3.81–5.18 Å although they adopt diverse approaches to construct channel structures. We anticipate that these findings will inspire continued exploration of this novel solid form, facilitating theoretical predictions and practical applications in pharmaceutical development.
研究领域:
药学
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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
Scientific Reports
·
2015
·Vol. 5
·期 1
·1-11
·
IF 5.578
Zhou Yu,Liu Yong,Zhao Wenxia,Wang Hai,Li Baojun,Zhou Xiang,Shen Hui
Transition metal oxides are very promising alternative anode materials for high-performance lithium-ion batteries (LIBs). However, their conversion reactions and concomitant volume expansion cause the pulverization, leading to poor cycling stability, which limit their applications. Here, we present the quasi-single-crystal Ni x Co 3-x O 4 hexagonal microtube (QNHM) composed of continuously twinned single crystal submicron-cubes as anode materials for LIBs with high energy density and long cycle life. At the current density of 0.8 A g −1 , it can deliver a high discharge capacities of 1470 mAh g −1 over 100 cycles (105% of the 2nd cycle) and 590 mAh g −1 even after 1000 cycles. To better understand what underlying factors lead our QNHMs to achieve excellent electrochemical performance, a series of Ni x Co 3-x O 4 products with systematic shape evolution from spherical to polyhedral and cubic particles as well as circular microtubes consisted of spheres and square microtubes composed of polyhedra have been synthesized. The excellent electrochemical performance of QNHMs is attributed to the unique stable quasi-single-crystal structure, which can both provide efficient electrical transport pathway and suppress the electrode pulverization. It is important to note that such quasi-single-crystal structure would be helpful to explore other high-energy lithium storage materials based on alloying or conversion reactions.
研究领域:
材料科学
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电化学
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能源存储
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纳米材料
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固态化学
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DOI
高影响因子
MOLECULES
·
2025
·Vol. 30
·期 14
·2953
·
IF 4.6
Shuai Hou,Hanxiao Tian,Ruiyao Li,Zishuai Huang,Dongyuan Zhu,Fan Xiao,Yunmeng Zhao,Jingjing Xu
Tetraphenylethylene (TPE)–thiophene compounds are promising candidates for stimuli-responsive luminescent materials, yet systematic investigations into the influence of substitution patterns on their photophysical properties remain limited. Herein, four regioisomeric TPE–thiophene derivatives have been synthesized by systematically varying the number and positions of TPE substituents on the thiophene core. A comprehensive spectroscopic characterization reveals that substitution patterns critically modulate the photoluminescence quantum yields (PLQYs). The ortho-monosubstituted isomer exhibits the highest PLQY (52.86% in solid state) compared with the meta-monosubstituted isomer (13.87% in solid state). Interestingly, thiophenes with two or three TPEs substituted at positions 2,5 or 2,3,5 have lower PLQYs, which is rare due to the common understanding that increasing the number of AIE parts should increase the PLQY. Further single-crystal structure analyses show that the key factor impacting the PLQY is the dihedral angles of the TPE subunit, which determines the degree of intramolecular twisting. This work establishes regiochemistry as a powerful design lever for tuning TPE–thiophene photophysics, offering underlying principles for the design of TPE-based thiophene molecules with high photoluminescent performance in the future.
研究领域:
材料科学
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光物理
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有机化学
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晶体学
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DOI
PubMed
高影响因子
INORGANIC CHEMISTRY
·
2025
·
IF 4.7
Yi Wu,Anqi He,Da Li,Limin Yang,Yizhuang Xu,Yukihiro Ozaki,Isao Noda
This study investigates single-crystal structures of Lu3+/erythritol and nine rare earth–glycerol complexes, revealing deprotonation of normally inert OH groups via μ2-bridging (so-called DIOμ2 phenomenon). The pH drops upon alditol addition correlate with the deprotonation extent, showing increased deprotonation with decreasing lanthanide ionic radius (lanthanide contraction) and exceptionally high deprotonation for Sc3+. In all the rare earth/alditol complexes with the DIOμ2 phenomenon, two μ2-bridges merge into an M2O2 cluster (M is a rare earth ion) that is not very stable due to the Coulombic repulsion between two M3+ and between two O–. To stabilize the M2O2 cluster, the formation of more auxiliary five- and six-membered chelating rings between rare earth ions and alditol ligands is needed. Increment of the number of auxiliary five- and six-membered chelating rings favors the DIOμ2 reaction. This is the reason why the DIOμ2 reaction shows a progressively enhanced tendency when the alditol ligands change from myo-inositol to glycerol to erythritol and galactitol. The reaction is endothermic, as an increased temperature enhances deprotonation. The above results may be useful in the rational design of catalysts that efficiently activate inert OH bonds and facilitate related chemical processes.
研究领域:
无机化学
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配位化学
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晶体学
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物理化学
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催化
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产品关联
DOI
PubMed
高影响因子
Physica Status Solidi-Rapid Research Letters
·
2023
·Vol. 18
·期 7
·2300102
·
IF 2.8
Wenlong Chu,Ruifeng Xin,Luwei Zou,Xiulian Fan,Xilong Zhou,Cheng Li,Yu Zhou
2D nonlayered materials have attracted more and more attention due to their novel properties and special surface structures. However, due to isotropic chemical bonds within the crystal, the synthesis of ultrathin 2D nonlayered materials is an urgent challenge. Herein, α -Fe 2 O 3 2D nanosheets as thin as ≈8.2 nm on different substrates using self-designed ultralow concentration precursors combined with Gibbs free energy and Se catalysts design are successfully synthesized. The thickness-dependent growth mechanism is systematically studied, demonstrating the thermodynamic and kinetic controlling factors. The as-grown α -Fe 2 O 3 nanosheets are demonstrated with single-crystal structures without any other elements doping. The α -Fe 2 O 3 nanosheets photodetectors show the reasonable response performance with the positive photoconductive mechanism. This improved chemical vapor deposition method provides a promising idea for the synthesis of ultrathin 2D nonlayered materials.
研究领域:
材料科学
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纳米科技
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表面科学
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凝聚态物理
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光电子学
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DOI
高影响因子
JOURNAL OF LUMINESCENCE
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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
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光物理化学
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DOI
高影响因子
APPLIED SURFACE SCIENCE
·
2023
·
IF 6.7
Xiaobin Liu,Mengxiao Yu,Yifu Chen,Dapeng Meng,Wenjun Zhang,Houjun Zhang,Xinyuan Huang,Zhao Wang,Junbo Gong
Organic-based and metal-organic-based matters are used as electrode materials or precursors for lithium ion batteries because of their high chemical stability and flexible molecular adjustability. Nevertheless, the unobvious electrochemical performance and unclear structure hinder the study of the lithium ions storage mechanism of them. In this paper, we design a well-defined single-crystal structure of organic crystal precursor (CN-Ni/Mn) and derived porous carbon nanosheets with metal-nitrogen-doping (CN-Ni/Mn-800) as electrode materials to construct independent high-performance lithium ion batteries. The study shows that a large number of interconnected micropore mesoporous structures obtained by the transformation of macropores in the materials improve the lithium storage capacity. Density functional theory (DFT) calculations show that the lithium ions adsorption energy and diffusion ability of CN-Ni/Mn-800 are higher than those of N-doped carbon-based materials (CN-800). CN-Ni-800 has the best performance among the anode materials of the half battery. It can deliver stable long-term cycling performance over 1000 charge-discharge cycles at 500 mA g −1 . This is a new strategy that designed precursors with a single-crystal structure to derive carbon-based materials for developing high-performance batteries.
研究领域:
材料科学
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电化学
·
能源存储
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DOI
高影响因子
CRYSTENGCOMM
·
2024
·Vol. 26
·期 7
·943-950
·
IF 2.6
Jinqiu Fu,Mengyang Cai,Yuzhong Shi,Yihang Hou,Rongxi Guo,Chiyi Wang,Jingjing Zhao,Wei Zhuang,Hanjie Ying,Pengpeng Yang,Keke Zhang
L-Alanyl-L-glutamine (Ala–Gln) is a dipeptide which is widely used in medical and nutritional fields. Two new crystalline forms (form III and form IV) and a DMSO solvate form (SDMSO) of Ala–Gln were discovered in this study, which were distinguished from the known forms by Raman spectroscopy and powder X-ray diffraction (PXRD). Single crystal structures of the three new solid forms were obtained. Moreover, the crystal structure data of known forms: form II, dihydrate form (2H) and ethanol solvate form (SEtOH), which have not been reported to the best of our knowledge, were solved. The results showed that there were four kinds of molecular arrangements and frameworks in the Ala–Gln solid forms. The comparison of the molecular arrangements and cell parameters indicated that the forms III, 2H and SEtOH were isomorphic. The hydrogen bonding network of the DMSO solvate was different from those of forms II, III and IV. By comparing the bulk density, lattice energy and thermal analysis results of the three polymorphs of Ala–Gln, the order of bulk density and lattice energy was consistent with the decomposition enthalpy. Besides that, it was found that the crystal shape of the solvates can be retained after solvent removal.
研究领域:
药学
·
晶体学
·
材料科学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）