Article
Chemistry, Multidisciplinary
Sakura Mori, Sergio Moles Quintero, Naoki Tabaka, Ryohei Kishi, Raul Gonzalez Nunez, Alexandra Harbuzaru, Rocio Ponce Ortiz, Jose Marin-Beloqui, Shuichi Suzuki, Chitoshi Kitamura, Carlos J. Gomez-Garcia, Yasi Dai, Fabrizia Negri, Masayoshi Nakano, Shin-ichiro Kato, Juan Casado
Summary: This paper investigates the properties of four difluorenoheteroles with different heteroring structures. The study finds that these compounds exhibit medium character diradicals, and their solid-state structures, optical, photophysical, magnetic, and electrochemical properties are discussed in relation to diradical character, variation of aromatic character, and captodative effects. Additionally, organic field-effect transistors (OFETs) with balanced hole and electron mobilities are prepared and their electrical behavior is attributed to the medium diradical character.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Optics
Alim Abdurahman, Li Shen, Jingmin Wang, Meiling Niu, Ping Li, Qiming Peng, Jianpu Wang, Geyu Lu
Summary: By adjusting the donor conjugation, we have developed a highly luminescent and stable open-shell singlet diradical, DR1, which can be used as a viable option for the emitting layer of OLEDs. Furthermore, we have demonstrated significant magnetoluminescence properties in a 0.5 wt%-DR1 doped film, achieving a giant magnetoluminescence value of 210% at a magnetic field of 7 T, indicating the great potential of DR1 in magneto-optoelectronic devices.
LIGHT-SCIENCE & APPLICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Jiaxiang Guo, Zeyi Li, Xinyu Tian, Tianyu Zhang, Yue Wang, Chuandong Dou
Summary: We report the synthesis of B/N-type organic diradicaloids with atom-precise control over open-shell nature through quinoidal pi-extension of a B/N-heterocycle. These diradicaloids exhibit modulated (anti)aromaticity and enhanced diradical characters compared with all-carbon analogues, and display intriguing properties such as magnetic activities and highly red-shifted absorptions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Qing Jiang, Haipeng Wei, Xudong Hou, Chunyan Chi
Summary: In this study, the successful synthesis of the largest Circumacene (CA) molecule to date, named 1, was reported. Its structure was confirmed by X-ray crystallographic analysis and its electronic properties were systematically investigated. It exhibited a unique open-shell diradical character with extended zigzag edges and showed dominant local aromatic character with π-electrons delocalized in the individual aromatic sextet rings.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Xinyu Tian, Jiaxiang Guo, Wenting Sun, Liuzhong Yuan, Chuandong Dou, Yue Wang
Summary: Tuning the diradical character and properties of organic diradicaloids can be achieved through precise borylation reactions. The synthesized B-containing polycyclic hydrocarbon exhibits distinctive electronic structures and properties compared to its isomeric molecule. Moreover, it shows smaller diradical character and enhanced Lewis acidity, which can further enhance its diradical performance through Lewis coordination.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Chunyu Yang, Lixin Guo, Kaixin Zhang, Guan Wang, Qingsong Yu, Zhihua Gan, Xinggui Gu
Summary: A novel diradical-featured organic small-molecule photothermal material TTD-TPE has been developed, which exhibits near-infrared absorption, high photothermal conversion efficiency, and superior photoacoustic imaging property. It can induce immunogenic cell death and inhibit the growth of tumors through photothermal effect, demonstrating its potential in cancer treatment.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jiajing Zhou, Matthew N. Creyer, Amanda Chen, Wonjun Yim, Rene P. M. Lafleur, Tengyu He, Zhixing Lin, Ming Xu, Pedram Abbasi, Jianfeng Wu, Tod A. Pascal, Frank Caruso, Jesse V. Jokerst
Summary: This study demonstrates a method for forming three-dimensional patches in aqueous environments using small molecules in a single step, with patch characteristics modulated by self-polymerizable aromatic dithiol and comixed ligands, indicating an autonomous assembly mechanism. This approach is independent of nanoparticle material and dimension, providing a streamlined and powerful toolset for designing heterogeneous patches at the nanoscale.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Koji Fujimaru, Kohei Tada, Hiroyuki Ozaki, Mitsutaka Okumura, Shingo Tanaka
Summary: This study investigates the influence of surface interactions on spin contamination errors and diradical character using numerical calculations. The results reveal extreme values and inflections in spin contamination errors, while the diradical character shows monotonic variations. The research also demonstrates that surface interactions affect the diradical character, even when dispersion forces are the main adsorption stabilization factor.
SURFACES AND INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Qing Jiang, Yi Han, Ya Zou, Chunyan Chi
Summary: Here, we report the synthesis and redox properties of two new quinodimethane-embedded expanded [11]- and [13]helicenes. These helicenes exhibit unique electronic properties with small energy gaps and amphoteric redox behavior. Furthermore, their dications and dianions show significant open-shell singlet diradical character with small singlet-triplet energy gaps.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Biodiversity Conservation
Yongzhi Yan, Scott Jarvie, Qing Zhang, Shuangshuang Zhang, Peng Han, Qingfu Liu, Pengtao Liu
Summary: Research in the agro-pastoral ecotone of northern China shows that small remaining grassland patches are hotspots for regional biodiversity conservation in fragmented landscapes, with local precipitation heterogeneity playing a key role in influencing ecological uniqueness.
ECOLOGICAL INDICATORS
(2021)
Article
Chemistry, Multidisciplinary
Jiajia Qian, Jun Zhou, Zheng Zhu, Zhenzhen Ge, Shuting Wu, Xiaoming Liu, Jian Yi
Summary: The polarization-insensitive broadband terahertz absorber based on single-layer graphene metasurface is designed to have over 90% absorptance up to 2 THz. By combining localized surface plasmon resonances on the graphene patches and resonances caused by their coupling, broadband absorption is achieved. The proposed absorber is completely insensitive to polarization and flexible in changing absorption bandwidth through varying chemical potential of graphene and structural parameters.
Article
Chemistry, Multidisciplinary
Liangzhuo Ma, Song Wang, Yuan Li, Qinqin Shi, Wenbin Xie, Hao Chen, Xin Wang, Weiya Zhu, Lang Jiang, Runfeng Chen, Qian Peng, Hui Huang
Summary: This study systematically investigated the chalcogen containing rubicenes and their physicochemical properties, revealing their stable diradical character and providing insights into the structure and property relationship of PAH diradicals. The formation of diradical was driven by a pro-aromaticity driving force, which was confirmed by various experimental techniques. The diradical character of rubicenes was visualized by Fractional Occupation Number Weighted Electron Density (FOD) plots.
Review
Environmental Sciences
Roberto Castro-Munoz, Angelica Cruz-Cruz, Yrenka Alfaro-Sommers, Luisa Ximena Aranda-Jarillo, Emilia Gontarek-Castro
Summary: This review focuses on the latest developments in combining graphene materials with polymer phases for various membrane-based technologies over the past 5 years, highlighting novel studies and relevant findings in the field. Based on important insights, compelling recommendations are provided for new researchers exploring graphene materials in membrane separations.
CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Hua Wang, Yangxue Fu, Jinzhu Mao, Hao Jiang, Shuo Du, Pei Liu, Juan Tao, Lianbin Zhang, Jintao Zhu
Summary: This article introduces a strong and tough supramolecular DMN patch made of highly water-soluble cyclodextrin (CD) derivatives. Due to the synergy of multiple supramolecular interactions, the CD DMN patch exhibits robust mechanical strength and ultrafast dissolution, outperforming traditional polymeric DMNs. The study also demonstrates that the CD DMN patch can load various types of drugs and shows rapid therapeutic action in a mouse model.
ADVANCED MATERIALS
(2022)
Article
Biochemistry & Molecular Biology
Yasi Dai, Andrea Zerbini, Juan Casado, Fabrizia Negri
Summary: In this study, the influence of diradical character on the reorganization energies of holes and electrons is investigated by considering a library of diradicaloid chromophores. The results show that the diradical character impacts the geometrical and electronic structure of the neutral species, which in turn control the magnitude of reorganization energies for both charge carriers. The study also proposes a simple scheme to rationalize the small computed reorganization energies for both n-type and p-type charge transport, and calculates the intermolecular electronic couplings governing charge transport for selected diradicals, further supporting their ambipolar character.
Article
Chemistry, Inorganic & Nuclear
Sinisa Vukovic, Benjamin P. Hay, Vyacheslav S. Bryantsev
INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Inorganic & Nuclear
Yatsandra Oyola, Sinisa Vukovic, Sheng Dai
DALTON TRANSACTIONS
(2016)
Article
Engineering, Chemical
Bernard F. Parker, Abigail S. Knight, Sinisa Vukovic, John Arnold, Matthew B. Francis
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2016)
Article
Physics, Condensed Matter
Sinisa Vukovic, Paul E. Brennan, David J. Huggins
JOURNAL OF PHYSICS-CONDENSED MATTER
(2016)
Review
Pharmacology & Pharmacy
Sinisa Vukovic, David J. Huggins
DRUG DISCOVERY TODAY
(2018)
Article
Chemistry, Inorganic & Nuclear
Xiaoqi Sun, Guoxin Tian, Chao Xu, Linfeng Rao, Sinisa Vukovic, Sung Ok Kang, Benjamin P. Hay
DALTON TRANSACTIONS
(2014)
Article
Engineering, Chemical
Sung Ok Kang, Sinisa Vukovic, Radu Custelcean, Benjamin P. Hay
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2012)
Article
Chemistry, Inorganic & Nuclear
Sinisa Vukovic, Lori A. Watson, Sung Ok Kang, Radu Custelcean, Benjamin P. Hay
INORGANIC CHEMISTRY
(2012)
Article
Chemistry, Inorganic & Nuclear
Sinisa Vukovic, Benjamin P. Hay
INORGANIC CHEMISTRY
(2013)
Article
Chemistry, Organic
Annette D. Allen, John Andraos, Thomas T. Tidwell, Sinisa Vukovic
JOURNAL OF ORGANIC CHEMISTRY
(2014)
Article
Biochemistry & Molecular Biology
B. W. J. Irwin, Sinisa Vukovic, M. C. Payne, Mohammad ElGamacy, P. -L. Chau
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2018)
Article
Chemistry, Physical
Janos Nadas, Sinisa Vukovic, Benjamin P. Hay
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2012)
Meeting Abstract
Chemistry, Multidisciplinary
Sinisa Vukovic, David Huggins
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
Meeting Abstract
Chemistry, Multidisciplinary
Nada Mehio, Sinisa Vukovic, Suree Brown, Chi-Linh Do-Tanh, Sheng Dai, Benjamin P. Hay
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
Meeting Abstract
Chemistry, Multidisciplinary
Sung Ok Kang, Sinisa Vukovic, Radu Custelcean, Benjamin P. Hay
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
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)