Article
Chemistry, Physical
Lea M. Ibele, Basile F. E. Curchod, Federica Agostini
Summary: In this work, a comparison is made between the Born-Oppenheimer picture and the exact factorization in analyzing a full in silico photochemical experiment. The exact factorization offers an alternative understanding of photochemistry that does not rely on traditional concepts.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Michal Hricovini, James R. Asher, Milos Hricovini
Summary: High-resolution NMR experiments showed that differently substituted quinazolinone-based Schiff bases undergo anti to syn isomerisation under exposure to ultraviolet light in DMSO solution. The degree of anti to syn conversion varies significantly with different substitutions, and in some cases, the relaxation rate can be accelerated by addition of acid.
Article
Chemistry, Multidisciplinary
Felix Klockmann, Camilla Fangmann, Elena Zender, Tobias Schanz, Claudia Catapano, Andreas Terfort
Summary: 11,12-Dihydrodibenzo[c,g]-1,2-diazocines have been identified as an alternative to azobenzene for photoswitching, showing inverted switching behavior. An improved method for synthesis allows for studying substitution effects on photochemical properties, with none resulting in more efficient switching due to ring strain dominance.
Article
Chemistry, Multidisciplinary
Yuan Yue, Yuanhong Shu, Kaiqi Ye, Jingbo Sun, Cheng Liu, Shuting Dai, Liuyang Jin, Chengde Ding, Ran Lu
Summary: In this study, three groups of chalcone derivatives and their analogues involving halogen atoms were synthesized. The differences in molecular dihedral angles were found to determine the photochemical characters and tune the photomechanical effects of the crystals.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Biotechnology & Applied Microbiology
Nannan Qiu, Xinyuan Pan, Ruizhang Hu, Zhenzhen Hui
Summary: In this study, amphipathic and photosensitive copolymers were synthesized and their photocatalytic activity in aqueous solutions was evaluated. The copolymers exhibited fluorescence and efficient photocatalytic activity for methylene blue under visible light.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
(2023)
Article
Agriculture, Multidisciplinary
Cheng Huang, Yun Wu, Na Zhai, Xiulian Ju, Chunqing Zhao, Xiaogang Luo, Yoshihisa Ozoe, Genyan Liu
Summary: In this study, a series of novel compounds 4-APIs were found to have insecticidal activity, with the most potent antagonist being the 4-(1,1'-biphenylyl) analog. The docking studies suggested that the Jr-Jr stacking interactions may contribute to the antagonism by this compound. These findings provide important information for designing novel iGABAR antagonists and suggest that the 4-APIs could be potential leads for further insecticide development.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Chemistry, Organic
Chao Pei, Rene M. Koenigs
Summary: In this computational study, the authors analyze the reaction mechanism and observe the formation of a singlet carbene. Depending on the pKa value of the alcohol, this carbene can undergo direct protonation or enol formation to yield different products. Propargylic alcohols, on the other hand, form a complex with the carbene intermediate, leading to facile cyclopropenation reactions.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Di Mu, Quan-Song Li
Summary: Organic borylenes are highly reactive species, and their photochemical generation mechanisms from phenyldiazidoborane were investigated in this study. The results showed that the reactions involved stepwise extrusion of dinitrogen and azido region rearrangement, and were kinetically feasible. Conical intersections between the singlet states were found to participate and facilitate the studied photochemical processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Karina G. Madrigal-Carrillo, Juan I. Rodriguez, Martha L. Hernandez-Pichardo, Elisa Jimenez-Izal
Summary: Periodic DFT calculations were used to investigate the effect of Fe and Mn incorporation in tung-stated zirconia catalyst on their properties. It was found that Fe and Mn compete for the same adsorption sites, and their addition increases the stability of the catalyst. Moreover, the presence of the dopant atoms enhances the acidity and induces a local spin density imbalance, leading to longer catalyst lifetimes.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Organic
Lisa Moni, Luca Banfi, Andrea Basso, Alessia Mori, Federica Risso, Renata Riva, Chiara Lambruschini
Summary: The study reveals that different types of ferulic acid derivatives show varied behavior in the (E) to (Z) photoisomerization process at the photostationary state. Mixtures of (Z)/(E) ratios in the range from 7 : 93 to 72 : 28 are observed for esters and amides, while ketones exhibit limited photoisomerization. However, (Z) ketones can be obtained through the reaction of organometal compounds with a pre-isomerized (Z) Weinreb amide.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Hiroyuki Tateno, Yugo Miseki, Hitoshi Kusama, Shih-Yuan Chen, Takehisa Mochizuki, Kazuhiro Sayama
Summary: A NaBr-assisted photoelectrochemical and photochemical integrated process was developed for complete isomerization of dimethyl maleate to dimethyl fumarate under solar-simulated light irradiation, producing bulky fumarate ester derivatives at high yields (85-100%). Results and calculations suggested a plausible mechanism of bromine-initiated radical chain reaction. The process achieved high faradaic efficiency (98%) and internal quantum yield (>100%), representing an innovative and environmentally friendly strategy for precise synthesis of fumarate derivatives under mild conditions.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Medicinal
Sanja B. Markovic, Natalia Maciejewska, Mateusz Olszewski, Aleksandar Visnjevac, Adrian Puerta, Jose M. Padron, Irena Novakovic, Snezana Kojic, Henrique S. Fernandes, Sandra Ramotowska, Agnieszka Chylewska, Mariusz Makowski, Tamara R. Todorovic, Nenad R. Filipovic
Summary: The limited research on the biological activity of Cd compounds is due to its recognition as a human carcinogen. However, its toxicity is comparable to noble metals. Metal toxicity is not a constant property and depends on factors like ligand presence. Cd complexes with different ligands have shown better anticancer activity than approved drugs. In this study, Cd complexes with biologically potent ligands were prepared and tested against different tumor cell models. Complexation of ligands with Cd resulted in a synergistic effect. The complexes were more active than existing drugs, inducing tumor cell death through apoptosis. Nuclease activity may be the possible mechanism of the anticancer action of these complexes.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Santosh K. Singh, Ralf Kaiser
Summary: This Feature Article highlights the dissociation mechanisms of condensed phase nitromethane, emphasizing isomerization, decomposition, and molecular mass growth pathways, as well as non-equilibrium decomposition channels involving radical species. Benchmark studies on nitromethane system are beneficial for predicting the decomposition mechanisms of real explosives.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Valeria Butera, Hermann Detz
Summary: Obtaining chemicals and fuels from the reduction of CO2 is a promising strategy to mitigate greenhouse gas emissions. GaN semiconductors with transition metal nanoparticles can enhance the efficiency and selectivity of CO2 reduction. The presence of nanoparticles improves light absorption and catalytic activity.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Shamsa Bibi, Gulzaib Basharat, Shafiq-ur-Rehman, Saba Jamil, Shanza Rauf Khan, Aftab Hussain, Ran Jia
Summary: The advancement in pharmaceutical research has led to a successful era, but limitations due to the photochemical behavior of drugs have triggered researchers to explore a promising revolution in order to understand the potential phototoxicity. This study used different tools and methods to investigate the absorption spectra and photochemical properties of the PLX4720 inhibitor, focusing on the molecular microenvironment and interactions, and obtained significant results.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)