Article
Nanoscience & Nanotechnology
Jiang Li, Wenhua Zhao, Chenchen Zhao, Tongqing Qi, Pengchang Ma, De Ning, Chunlei Yang, Weimin Li
Summary: Polyimide thin films containing bisbenzimidazole and bisbenzoxazole segments exhibit excellent thermal stability, mechanical properties, and low water absorption due to their rigid molecular chain skeleton, strong inter- and intra-molecular-chain forces, and hydrogen bonds.
Article
Chemistry, Physical
Sven T. Stripp
Summary: Earth-abundant transition metals play essential roles in cellular gas metabolism, forming gas-processing metalloenzymes that catalyze redox reactions. Biophysicists use techniques like Fourier-transform infrared spectroscopy to study the reaction principles of GPMs. Infrared spectroscopy provides information on catalytic cofactors, amino acid residues, and protein structural changes.
Article
Chemistry, Physical
Christoph Kubis, Matthias Koenig, Benedict N. Leidecker, Detlef Selent, Henning Schroeder, Mathias Sawall, Wolfgang Baumann, Anke Spannenberg, Alexander Braecher, Klaus Neymeyr, Robert Franke, Armin Boerner
Summary: Results of a detailed study on a monophosphite-modified rhodium catalyst system using in situ IR and NMR spectroscopy are presented. Equilibria between active hydrido rhodium(I) complexes and inactive dinuclear rhodium(0) complexes, as well as mononuclear ortho-metalated rhodium(I) complexes, have been investigated. Dimer formation dominates at lower temperatures and higher rhodium concentrations, while ligand metalation is more effective at higher temperatures. Regeneration of hydrido rhodium(I) complexes occurs rapidly from both states at appropriate hydrogen partial pressures, and temporary stabilization of the catalyst through ligand metalation during recycling is a feasible approach.
Article
Chemistry, Multidisciplinary
Antonija Grubisic-Cabo, Matteo Michiardi, Charlotte E. Sanders, Marco Bianchi, Davide Curcio, Dibya Phuyal, Magnus H. Berntsen, Qinda Guo, Maciej Dendzik
Summary: 2D materials provide a platform to study novel physical phenomena arising from quantum confinement. This article reports a simple method for in situ exfoliation in ultra-high vacuum, which yields large-area, single-layered films of high quality. This approach enables the study of air-sensitive 2D materials and the control of substrate-2D material twist angle.
Article
Chemistry, Physical
Laura M. Kiefer, Lindsay B. Michocki, Kevin J. Kubarych
Summary: 2D-IR-SEC is a powerful tool for spectroelectrochemistry that can unravel electrocatalytic mechanisms and structural dynamics of intermediates. By directly assigning different species, it provides new mechanistic insights into catalyst degrading processes, opening new experimental windows for future energy conversion and greenhouse gas reduction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Review
Chemistry, Applied
Murilo M. Amaral, Carla G. Real, Victor Y. Yukuhiro, Gustavo Doubek, Pablo S. Fernandez, Gurpreet Singh, Hudson Zanin
Summary: This article provides a comprehensive overview of the applications of in situ and operando infrared spectroscopy in lithium-ion batteries and other battery systems. These techniques can identify the formation of species during electrolyte reduction, electrode degradation, and the formation of the solid-electrolyte interphase (SEI) layer, and serve as a protocol to address remaining issues in batteries.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Article
Chemistry, Physical
E. P. Kovalev, A. S. Shalygin, S. A. Prikhod'ko, N. Yu Adonin, O. N. Martyanov
Summary: In this study, the absorption of acetylene by ionic liquids (ILs) was investigated using in situ ATR-FTIR spectroscopy. The analysis revealed a correlation between the spectral changes of absorbed acetylene and the nature of ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Multidisciplinary Sciences
Mehrdad Lotfi Choobbari, Jennifer Ferguson, Niko van den Brande, Tim Smith, Tatevik Chalyan, Wendy Meulebroeck, Heidi Ottevaere
Summary: The blending of different polymers has long been used in the plastic industry. However, research on microplastics has mainly focused on particles made of single polymers. This study focuses on the blending of Polypropylene (PP) and Low-density Polyethylene (LDPE), two commonly used polymers, and applies 3-D Raman mapping to visualize their distribution and estimate concentrations. The precision of the quantitative analysis is evaluated using a parameter called the concentration estimate error (CEE). Additionally, the impact of different excitation wavelengths and a line-shaped laser beam profile on measurement time are investigated.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Marek Wisniewski, Xinying Liu
Summary: This study investigates CO2 splitting by using a glow discharge reactor packed with carbonaceous materials, and the results indicate that the materials play a dual role as a solid adsorbent and an oxygen scavenger, shifting the overall reaction equilibrium towards CO - the product side.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Engineering, Chemical
Emilie N. Nielsen, Ulysse Cordin, Mathias Gotke, Svetlozar Velizarov, Claudia F. Galinha, Leif H. Skibsted, Joao G. Crespo, Lilia M. Ahrne
Summary: This study investigated fouling of ion-exchange membranes (IEMs) during electrodialysis (ED) and reverse osmosis (RO) of acid whey (AW) and concentrated acid whey (ROAW). The results showed that operating at overlimiting current density (OLCD) reduced fouling compared to underlimiting current density (ULCD) and limiting current density (LCD). 2D fluorescence spectroscopy and Fourier-transform infrared spectroscopy (FTIR) provided complementary and more detailed information regarding fouling and the efficiency of the cleaning procedure.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Engineering, Environmental
Magdalena Cifuentes-Cabezas, Claudia F. Galinha, Joao G. Crespo, Maria Cinta Vincent-Vela, Jose Antonio Mendoza-Roca, Silvia Alvarez-Blanco
Summary: The presented work aims to solve the problem of large volumes of oil mill wastewater and proposes nanofiltration as a possible second stage treatment. Different membranes were tested and it was found that the NF270 membrane under specific conditions showed the best concentration of phenolic compounds with high permeate flux and low fouling. Furthermore, spectroscopic techniques were used to study membrane fouling and effectiveness of cleaning protocols.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Magdalena Cifuentes-Cabezas, Claudia F. Galinha, Joao G. Crespo, Maria Cinta Vincent-Vela, Jose Antonio Mendoza-Roca, Silvia Alvarez-Blanco
Summary: This study aims to address the issue of large volumes of oil mill wastewater (OMW) by using nanofiltration as a potential secondary treatment. Different membranes were tested under various operating conditions to concentrate phenolic compounds and produce permeate suitable for machinery cleaning water. The NF270 membrane showed the best performance in terms of phenolic compound concentration, permeate flux, and fouling. In addition, 2D fluorescence spectroscopy and FTIR were used to study membrane fouling.
CHEMICAL ENGINEERING JOURNAL
(2023)
Review
Chemistry, Physical
Fan Gao, Xiang-Dong Tian, Jia-Sheng Lin, Jin-Chao Dong, Xiu-Mei Lin, Jian-Feng Li
Summary: Fuel cells and rechargeable batteries have achieved great success as advanced electrochemical energy conversion and storage techniques. With the increasing demand for energy in modern societies, there is a need for EECS devices with high efficiency and enhanced performance. The rational design of catalysts, electrode materials, and electrode/electrolyte interfaces based on a deep understanding of electrochemical redox reactions is crucial. In situ techniques such as Raman, FTIR, and XRD spectroscopy can provide valuable information on the dynamic redox reaction processes and help identify intermediates, leading to a better understanding of mechanisms and the development of novel EECS systems.
Article
Chemistry, Multidisciplinary
D. L. Kolesnik, O. N. Pyaskovskaya, O. P. Gnatyuk, V. V. Cherepanov, S. O. Karakhim, I. O. Polovii, O. Yu Posudievsky, N. Konoshchuk, V. V. Strelchuk, A. S. Nikolenko, G. Dovbeshko, G. Solyanik
Summary: The study investigates the cytotoxic effects of two-dimensional tungsten disulfide (2D WS2) water suspension nanoparticles on Lewis lung carcinoma cells and highlights a concentration-dependent decrease in viable cell numbers with prolonged incubation. Raman spectroscopy revealed characteristic bands in treated cells that matched the features of WS2 nanoparticles. The data suggest that the cytotoxicity of 2D WS2 on tumor cells is achieved through its ability to enter or accumulate on the surface of the cells, providing a rationale for further studies on its antitumor efficacy in combination with chemotherapeutic drugs.
Article
Chemistry, Analytical
Guo-yang Shi, Hao-ping Wu, Si-heng Luo, Xin-yu Lu, Bin Ren, Qian Zhang, Wei-qi Lin, Rui-yun Chen, Ping Guo, Hua-bin Chen, Zhong-qun Tian, Gui-fang Shao, Liu Yang, Guo-kun Liu
Summary: Deep learning models are widely used in the field of 1D spectroscopy due to their self-adaption and high accuracy. However, the lack of interpretability in deep learning models has been a challenge. Current visualization methods for 2D image data cannot accurately reflect the weights in 1D spectral data, which requires the consideration of position information.
ANALYTICAL CHEMISTRY
(2023)
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)