Article
Spectroscopy
M. N. G. Ferreira Junior, W. Paraguassu, A. O. dos Santos, C. M. R. Remedios
Summary: Raman spectroscopy and synchrotron radiation X-ray diffraction were used to investigate the effect of pressure on MBANP. The results showed that MBANP undergoes conformational phase transition under high pressure, as confirmed by changes in the Raman spectra and X-ray diffraction experiments.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Spectroscopy
Weihong Xue, Kuan Zhai, Hu Wang, Xiang Wu, Wen Wen, Shuangmeng Zhai
Summary: The Raman spectra and X-ray diffraction patterns of Mg2P2O7 polymorphs were investigated at different temperatures, revealing the temperature dependence of their Raman vibrations and force constant evolution. The study provides valuable data on the thermal properties of Mg2P2O7 polymorphs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Physics, Applied
Saheli Banerjee, Alka B. B. Garg, Himanshu K. K. Poswal
Summary: Polycrystalline GdTaO4 undergoes a pressure driven first order isosymmetric phase transition at around 19 GPa, with a nearly 6% volume discontinuity and a change in oxygen coordination around the Ta atom. The phase transition is confirmed to be reversible by experimental data collected during decompression. Density functional theory simulations support the experimental findings.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Multidisciplinary
Paul Loubeyre, Florent Occelli, Paul Dumas
Summary: This study investigates the influence of nuclear quantum fluctuations on the properties of dense hydrogen, focusing on its potential metallization. Raman spectroscopy and synchrotron infrared absorption measurements are conducted on deuterium at 460 GPa and 80 K, revealing the isotopic effects on the electronic and vibrational properties in phase III. The findings also suggest a probable transition to metal deuterium, occurring at a shifted pressure compared to hydrogen, and are compared to advanced calculations quantifying the reduction of the band gap caused by nuclear quantum fluctuations.
PHYSICAL REVIEW LETTERS
(2022)
Article
Spectroscopy
Yang Wen, Wei Huili, Yu Tianyi, Jiang Junru, Wang Jian, He Zhijun, Hou Xinmei, Cui Qiliang, Zhu Hongyang
Summary: The behavior of Diphenylphosphoryl azide (DPPA) under pressure was studied using in situ Raman scattering spectroscopy and synchrotron angle-dispersive X-ray diffraction. The study revealed that DPPA undergoes two phase transitions at 0.4 GPa and 1.3 GPa, accompanied by changes in molecular conformation and deformation of benzene rings. XRD results showed that DPPA remains in a liquid state during the phase transitions. The decompositon of the azide group occurs at 11.6 GPa, suggesting the potential formation of polymeric nitrogen. Understanding the behavior of the azide group under pressure is important for the synthesis of high energy density materials using DPPA.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Spectroscopy
R. C. de Oliveira, M. N. G. Ferreira Junior, G. A. Calligaris, A. O. dos Santos, C. M. R. Remedios
Summary: Crystals of L-asparagine monohydrate doped with Fe(III) were found to undergo conformational changes under high pressure, which are reversible.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Instruments & Instrumentation
Jinwei Yan, Xiaodi Liu, Federico Aiace Gorelli, Haian Xu, Huichao Zhang, Huixin Hu, Eugene Gregoryanz, Philip Dalladay-Simpson
Summary: This study characterizes the compression rate of dynamic Diamond Anvil Cells (dDACs) and compares three different compression methods. The results demonstrate the highly controllable compression capabilities of different dDAC types under different temperature conditions.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2022)
Article
Chemistry, Physical
Rajamani Nagarajan, Promila Kumari
Summary: In this study, the transformation of ordered bixbyite structured Y2O3 to cation disordered fluorite structure was demonstrated by antimony substitution. The addition of 10 mol% antimony led to the observation of superstructure reflections of bixbyite, beyond which the structure transformed into a disordered fluorite structure. The use of Williamson-Hall analysis indicated compressive strain in antimony substituted samples.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Pharmacology & Pharmacy
Martin R. Ward, Craig L. Bull, Nicolas P. Funnell, Mark R. Warren, Iain D. H. Oswald
Summary: This study systematically investigates the behavior of acid-pyridine motifs in pharmaceutical cocrystals under high pressure conditions. By using both synchrotron and neutron diffraction methods, the study finds that the compression rate of the hydrogen bonding in these systems remains similar despite the changes in the molecular make-up of the solids. Additionally, two phase transitions to new forms of the pyrazine:malonic acid system are observed.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Materials Science, Ceramics
Junping Wang, Qingdong Chen, Ligang Chen, Yanjun Ji, Youwen Liu, Erjun Liang
Summary: A novel ZrxAl2-xMo3-xVxO12 material was prepared with low thermal expansion and broad-band luminescence, whose phase transition temperature could be tailored by changing the content of Zr4+ and V5+. Potential applications of this material can be found in LED and other optoelectronic devices.
CERAMICS INTERNATIONAL
(2021)
Article
Crystallography
Vinod Panchal, Laura Pampillo, Sergio Ferrari, Vitaliy Bilovol, Catalin Popescu, Daniel Errandonea
Summary: In this study, Co-doped SnO2 nanocrystals with a tetragonal rutile-type structure were subjected to high-pressure conditions up to 20.9 GPa. It was found that the Co-doped SnO2 undergoes a structural phase transition to an orthorhombic CaCl2-type phase at 14.2 GPa, with no phase coexistence. A discontinuous change in the unit-cell volume was observed during the phase transition, indicating a first-order type phase transition. Upon decompression, the transition was found to be reversible. The results were compared with previous studies on doped and un-doped SnO2, and the compressibility of different phases was discussed.
Article
Crystallography
Vinod Panchal, Catalin Popescu, Daniel Errandonea
Summary: The structural behavior of nanocrystalline alpha-CuMoO4 was studied using synchrotron X-ray powder diffraction up to 2 GPa at ambient temperature. It was found that the nanocrystalline alpha-CuMoO4 undergoes a structural phase transition to gamma-CuMoO4 at a pressure of 0.5 GPa. Both phases coexist until 1.2 GPa. The phase transition involves a change in copper coordination, with a 13% reduction in volume, indicating a first-order nature of the transition.
Article
Chemistry, Physical
Yulia A. Nikiforova, Anna G. Ivanova, Kirill Frolov, Igor S. Lyubutin, Dmitriy A. Chareev, Arseniy O. Baskakov, Sergey S. Starchikov, Ivan A. Troyan, Mariana Lyubutina, Pavel G. Naumov, Mahmoud Abdel-Hafiez
Summary: The FeSe0.89S0.11 superconductor undergoes a structural phase transition from tetragonal to orthorhombic under high pressure, with a hysteresis effect observed during decompression.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
Saheli Banerjee, Alka B. Garg, Himanshu K. Poswal
Summary: This article reports the synthesis, characterization, and high pressure investigation of the technologically important rare earth orthotantalate EuTaO4. The researchers successfully synthesized a single phase polycrystalline sample of EuTaO4 using a solid state reaction method and investigated its structural and vibrational properties using synchrotron based x-ray powder diffraction and Raman spectroscopic techniques. The experimental findings show a reversible isostructural phase transition under high pressure, accompanied by an increase in coordination number.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Martina Vrankic, Ankica Saric, Takeshi Nakagawa, Yang Ding, Ines Despotovic, Lidija Kanizaj, Hirofumi Ishii, Nozomu Hiraoka, Goran Drazic, Dirk Lutzenkirchen-Hecht, Robert Peter, Mladen Petravic
Summary: This study provides a detailed description of the mechanism involved in the formation of finely-tuned spherical ZnO nanoparticles, and investigates factors affecting the structural motifs and photocatalytic activity of ZnO particles. Results show that the spherical ZnO particles exhibit excellent photocatalytic activity compared to tubular ZnO particles.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Zhipeng Yan, Ketao Yin, Zhenhai Yu, Xin Li, Mingtao Li, Ye Yuan, Xiaodong Li, Ke Yang, Xiaoli Wang, Lin Wang
APPLIED MATERIALS TODAY
(2020)
Review
Physics, Multidisciplinary
Junran Zhang, Yixuan Xu, Shihai An, Ying Sun, Xiaodong Li, Yanchun Li
Article
Physics, Multidisciplinary
Ya-Ting Jia, Chun-Sheng Gong, Yi-Xuan Liu, Jian-Fa Zhao, Cheng Dong, Guang-Yang Dai, Xiao-Dong Li, He-Chang Lei, Run-Ze Yu, Guang-Ming Zhang, Chang-Qing Jin
CHINESE PHYSICS LETTERS
(2020)
Article
Chemistry, Physical
Zhipeng Yan, Nana Li, Linyan Wang, Zhenhai Yu, Mingtao Li, Jinbo Zhang, Xiaodong Li, Ke Yang, Guoying Gao, Lin Wang
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Physics, Condensed Matter
Enlai Dong, Bo Liu, Qing Dong, Xuhan Shi, Xin Ma, Ran Liu, Xuebin Zhu, Xuan Luo, Xiaodong Li, Yanchun Li, Quanjun Li, Bingbing Liu
PHYSICA B-CONDENSED MATTER
(2020)
Article
Physics, Multidisciplinary
Chuanlong Lin, Xuqiang Liu, Dongliang Yang, Xiaodong Li, Jesse S. Smith, Bihan Wang, Haini Dong, Shourui Li, Wenge Yang, John S. Tse
PHYSICAL REVIEW LETTERS
(2020)
Article
Crystallography
Guangyang Dai, Changling Zhang, Sijia Zhang, Xin He, Chongwen Ren, Jianfa Zhao, Xiaodong Li, Xiancheng Wang, Changqing Jin
Article
Materials Science, Multidisciplinary
Jing Guo, Cheng Huang, Huixia Luo, Huaixin Yang, Linlin Wei, Shu Cai, Yazhou Zhou, Hengcan Zhao, Xiaodong Li, Yanchun Li, Ke Yang, Aiguo Li, Peijie Sun, Jianqi Li, Qi Wu, Robert J. Cava, Liling Sun
Summary: Pressure-induced three superconducting transitions are observed in TaTe2, driven respectively by the suppression of CDW state, the change of β angle in the M phase, and the transition of M-to-HP phase.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Applied
Lei Liu, Hua Y. Geng, Xiaolong Pan, Hong X. Song, Sergey Ivanov, Roland Mathieu, Matthias Weil, Yanchun Li, Xiaodong Li, Peter Lazor
Summary: Multiferroic oxides, which have large bandgaps, are potential candidates for overcoming the disadvantages of metal-halide perovskites as light absorbers in solar cell applications. However, their use in this field is currently limited. In this study, the authors investigated the bandgap reduction mechanism of multiferroic Mn3TeO6 (MTO) under high pressure. They discovered a sequence of irreversible phase transitions and found that the shortening of Mn-O-Mn bonding and the decrease in octahedra connectivity explain the giant bandgap reduction in MTO. These findings will contribute to the design and synthesis of next-generation light absorbers for solar cells.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Yixuan Xu, Hu Cheng, Junlong Li, Jiayue Jiang, Yu Gong, Dongliang Yang, Xiaodong Li, Yanchun Li
Summary: The quasi-2D honeycomb lattice in iridate Na2IrO3 undergoes a continuous structural modification under high pressures, as revealed by X-ray diffraction experiments. The temperature-dependent resistance measurement shows a transition from semiconductor to metal behavior at around 30 GPa, consistent with the X-ray diffraction results. Based on these findings and density functional theory calculations, a monoclinic structure with P2(1)/m symmetry is proposed for the high-pressure phase, which could facilitate the realization of the Kitaev quantum spin liquid state in Na2IrO3.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Hu Cheng, Yixuan Xu, Xuefeng Zhou, Yu Gong, Dongliang Yang, Xiaodong Li, Yanchun Li
Summary: Over the past decade, external pressure has been found to play a crucial role in modulating the structures and properties of sesqui-chalcogenides. This research investigates pressure-induced structural phase transitions, alloying, and topological superconductivity in two ternary tetradymites, Bi2Te2Se and Bi2Se2Te. The study reveals novel structural transitions under pressure and the occurrence of superconductivity in one of the compounds.
DALTON TRANSACTIONS
(2022)
Article
Materials Science, Multidisciplinary
Liu-Cheng Chen, Hao Yu, Xin-Yu Wang, Qian Zhang, Viktor V. Struzhkin, Xiao-Jia Chen
Summary: Chemical doping and applying pressure are two effective methods to create superconductivity. Pressure is more powerful but does not cause impurities or defects. The three major mechanisms of superconductivity are electron-phonon interactions, spin fluctuations, and valence fluctuations. Lead telluride is a promising candidate for valence-mediated superconductivity. Through systematic studies, it is found that co-doped PbTe exhibits superconductivity in the orthorhombic phase mediated by mixed valency on the In sites.
Article
Materials Science, Multidisciplinary
Hong-Jie Pang, Liu-Cheng Chen, Hao Yu, Peng-Fei Qiu, Guo-Hua Zhong, Qing Peng, Xiao-Jia Chen
Summary: A high-pressure study of a filled skutterudite Yb0.3Co4Sb12 was conducted to investigate its structural and thermal transport properties. The study revealed a phase transition, strong anharmonicity, and various phonon interactions, providing new insights into the low thermal conductivity behavior of this material.
Article
Chemistry, Physical
Cheng Hu, Yixuan Xu, Yu Gong, Dongliang Yang, Xiaodong Li, Yanchun Li
Summary: In this study, the phase transitions, amorphization, and alloying behaviors of the binary semiconductor antimony trisulfide (Sb2S3) were observed. The pressure transmitting medium was found to have a significant effect on these changes. The results indicate that the Sb2S3's electronic structure is altered under high pressure, making it a promising candidate for high-pressure thermoelectric materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Liu-Cheng Chen, Pei-Qi Chen, Wei-Jian Li, Qian Zhang, Viktor V. Struzhkin, Alexander F. Goncharov, Zhifeng Ren, Xiao-Jia Chen
Summary: Research on the physical properties of IV-VI compounds using polycrystalline Pb0.99Cr0.01Se under pressure revealed that the formation of the intermediate phase is suggested to be mediated by Peierls distortion and the superconductivity in the B2 phase may be originated by melting the Peierls lattice distortion. This suggests that all group IV-VI compounds could exhibit superconductivity in their B2 phase due to lattice melting at high pressures.
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
