Article
Chemistry, Multidisciplinary
Jamie A. Cadge, Paul J. Gates, John F. Bower, Christopher A. Russell
Summary: This research reports a newly discovered gold(III) metallafluorene complex that can be used for the synthesis of stable 9-fluorenone products through migratory insertion of CO. This finding expands the potential of using gold chemistry for product synthesis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Christopher Timmermann, Paula Thiem, Dominik Wanitschke, Mareike Huttenschmidt, Johanna Romischke, Alexander Villinger, Wolfram W. Seidel
Summary: This study presents a stable end-on ketenyl tungsten complex that can be converted into a dinuclear complex under activation by UV light or heat. By metal template controlled cyclization reaction and migratory insertion, oxametallacycles with different substituents were obtained. This new synthetic method provides a new approach for the preparation of metal organic compounds with specific functions.
Article
Chemistry, Applied
Kambiz Sadeghi, Seung-Hyun Lee, Chan-Moon Chung, Jongchul Seo
Summary: Polymeric surface photografting is an effective method to modify surface properties for various applications. A UV-curable lysine derivate ligand copolymer coating was successfully synthesized and grafted onto a polypropylene film surface, demonstrating strong antioxidant properties. The non-migratory antioxidant packaging coating showed promising results in retarding oxidation and degradation of products while passing EU migration tests, making it suitable for industrial applications.
PROGRESS IN ORGANIC COATINGS
(2022)
Article
Chemistry, Multidisciplinary
Wenliang Wang, Meiling Ding, Chuan-Gang Zhao, Shuai Chen, Chengjian Zhu, Jie Han, Weipeng Li, Jin Xie
Summary: In this study, a gold(I)-catalyzed iodo-alkynylation of benzyne was reported, which involves the merging of migratory insertion and oxidative addition processes in the gold catalytic cycle. Various alkynyl iodides, both aliphatic and aromatic, are good coupling partners in this transformation, leading to highly functionalized 1,2-disubstituted aromatics in moderate to good yields. The reaction exhibits good compatibility with functional groups and can be applied to complex molecules, demonstrating its synthetic robustness. Mechanistic studies suggest the feasibility of oxidative addition and DFT calculations support the possible migratory insertion of benzyne into Au-III-carbon bonds, representing an important step towards understanding elementary reactions in gold chemistry research.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Steffy Becht, Reena Sen, Simon M. Buellmann, Andreas Dreuw, Andres Jaeschke
Summary: In this study, a new class of DAEs was introduced, featuring a click chemistry-based strong integration with target molecules for enhanced photomodulation. Nineteen different DAEs were synthesized and it was found that DAEs with electron-withdrawing groups exhibited higher photo- and thermostability. The chemical nature of the cyclopentene bridge had a significant impact on behavior upon UV light irradiation.
Article
Materials Science, Multidisciplinary
Ling Chen, Cheng Tang, Yao Zheng, Kenneth Davey, Yan Jiao
Summary: Through density functional theory calculations, we designed a triple-single-atom electrocatalyst Ni2Zn/C9N4 for efficient synthesis of urea. This catalyst can convert CO2 and NOx into coupling precursors and facilitate the coupling between precursors to urea via a concurrent N-C-N coupling mechanism. The mechanism enables the direct and selective synthesis of urea while inhibiting competing CO and NH3 formations. Our findings demonstrate the potential of triple-single-atom electrocatalysts in the electrosynthesis of urea and provide insights for the sustainable synthesis of other organonitrogens.
SCIENCE CHINA-MATERIALS
(2023)
Article
Green & Sustainable Science & Technology
Yujiao Zhang, Shengli Niu, Sunwen Xia, Sitong Liu, Jisen Liu
Summary: The novel heterogeneous catalysts of SrZr1-xFexO3 with acid base bifunctional property were prepared through the sol-gel method and applied in catalyzing transesterification and esterification to produce biodiesel. The substitution of Zr by Fe in the SrZrO3 perovskite resulted in lattice distortion and abundant surface oxygen vacancies, leading to improved acidity and basicity of the catalyst. The SrZr0.75Fe0.25O3 catalyst showed the strongest catalytic activity and achieved the highest FAME yield through optimization of reaction parameters using convolutional neural network.
Article
Optics
S. M. Sutter, K. J. H. Giesbertz
Summary: In this study, a one-body reduced density matrix (1RDM) functional theory is established for the canonical ensemble in a finite basis set at an elevated temperature. The inclusion of temperature ensures the differentiability of the universal functional by occupying all states and not fully occupying the states in a fermionic system. Using the convexity of the universal functional and invertibility of the potential-to-1RDM map, it is shown that the subgradient only contains one element that is equivalent to differentiability. This allows for the unique v-representability of all 1RDMs with a purely fractional occupation number spectrum (0 < ni < 1 for all i) up to a constant.
Article
Chemistry, Physical
Peng Lin, Nannan Niu, Ran Zuo, Yulong Fang, Zhihong Feng
Summary: The study found that there are differences in the adsorption positions and stability of MMAl and DMAlNH2 under different surface conditions, with the adsorption on NH2-covered surfaces being more affected.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Environmental
Yuan Zhang, Hongshun Ran, Xinyu Liu, Xinmiao Zhang, Tianxiao Zhu, Jie Yin, Jinrui Zhang, Linhua Zhu, Jing He, Hongping Li, Huaming Li
Summary: Highly porous boron carbon oxynitride (BCNO) adsorbents were synthesized by modifying the nitrogen precursors, leading to a substantial increase in micropore surface area. The prepared BCNO-UM6:4 adsorbent showed excellent adsorption performance, surpassing other adsorbents synthesized using different methods.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Christianna N. Lininger, Joseph A. Gauthier, Wan-Lu Li, Elliot Rossomme, Valerie Vaissier Welborn, Zhou Lin, Teresa Head-Gordon, Martin Head-Gordon, Alexis T. Bell
Summary: Density Functional Theory (DFT) is the most tractable choice for understanding mechanistic pathways in electrocatalytic processes like CO2 or CO reduction. The study found that the surface modified RPBE functional performs reliably in many benchmarks, while meta-GGA functionals also show promising results. Among them, B97M-rV predicts the correct site preference for CO binding on Ag and Au, while RTPSS performs well for surface relaxations and CO binding on Pt and Cu.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Hongqiang Xin, Lan Sun, Yiwei Zhao, Zhengfei Dai, Qiaomei Luo, Shengwu Guo, Danyang Li, Ya Chen, Naoki Ogiwara, Hiroshi Kitagawa, Bo Huang, Fei Ma
Summary: Polyhedral-morphology controlled rhodium phosphide (Rh2P) nano-particles with dominant {200} facets exhibit high catalytic activity in water electrolysis, even superior to Pt/C catalyst. The exposure of {200} facets is advantageous for the catalytic performance of Rh2P NPs.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Engineering, Environmental
Xiuxian Zhao, Junhua Sun, Zeyi Guo, Jianhui Su, Tongyao Liu, Riming Hu, Wei Yao, Xuchuan Jiang
Summary: This study presents the synthesis of oxygen vacancies VO2(M) nanoparticles with a low phase transition temperature (-50°C) by a one-step hydrothermal method. The use of hydrazine as a reducing agent and structure directing agent resulted in the formation of high-performance VO2 nanoparticles. To validate the results, Density Functional Theory calculations were conducted, demonstrating the formation of oxygen vacancies. The optical performance of the composite film, which dispersed VO2(M) nanoparticles in polyvinyl butyral, showed excellent properties that closely matched simulation results. This research opens up a pathway for the simple and large-scale synthesis of VO2 nanoparticles for smart window applications.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Mosab Jaser Banisalman, Min-Cheol Kim, Sang Soo Han
Summary: A comprehensive theoretical study on NH3 synthesis of bimetallic Ru-Co catalysts using density functional theory and microkinetic modeling has been conducted, revealing that the spin-symmetry breaking of RuCo surface enables more facile N-2 dissociation and enhances catalytic activity for NH3 synthesis, providing an alternative strategy to catalyst design.
Article
Chemistry, Organic
Jihong Xu, Xuexiang Ma, Chengbu Liu, Dongju Zhang
Summary: Density functional theory calculations were used to investigate the mechanism and influencing factors of gold-catalyzed 1,2-diarylation reactions of alkenes.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
