Article
Chemistry, Multidisciplinary
Roman Davydov, Austin E. Herzog, Richard J. Jodts, Kenneth D. Karlin, Brian M. Hoffman
Summary: In this study, the physical and chemical properties of monocopper Cu(I) superoxo and Cu(II) peroxo and hydroperoxo complexes were investigated. The complexes were prepared using cryoreduction/annealing technique and characterized using EPR and ENDOR spectroscopy.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Wulan Zeng, Xia Wang, Youwang Li, Xueao Li, Yuxing Zhang
Summary: Two new spirocompounds were synthesized by two different routes, and their structures and properties were analyzed using X-ray diffraction and DFT optimization.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Energy & Fuels
Siyi Li, Mingrui Zhang, Matthew D. Piggott
Summary: This study proposes a surrogate model for wind turbine wake modelling based on a state-of-the-art graph neural network. The model operates directly on unstructured meshes and has been validated against high-fidelity data, showing its ability to accurately predict 3D flow fields. The proposed graph neural network is flexible and general, making it applicable to various computational fluid dynamics simulations.
Article
Chemistry, Multidisciplinary
Bing-Hsien Kao, Yu-Fang Zeng, Yao-Chang Lee, Chih-Wen Pao, Jeng-Lung Chen, Yu-Chun Chuang, Hwo-Shuenn Sheu, Fu-Te Tsai, Wen-Feng Liaw
Summary: In this study, a water phase synthetic protocol and surface architecture engineering strategy were used to construct monodispersed Bi-doped Cu-based nanocatalysts. The research investigated the synergistic effect between geometric and electronic structures on CO2RR selectivity. The study revealed that the regulation of adsorption capacities through appropriate Bi3+ doping can rationalize the strongly correlated catalytic directionality.
Article
Chemistry, Physical
Yuqi Zhang, Jiasi Yan, Rixin You, Meng He, Ligen Wang, Minghui Liang
Summary: In this study, the selectivity of chloro-propanol was improved by incorporating Cu single atoms into Pt/C catalysts to inhibit dechlorination. Furthermore, the incorporation of Cu single atoms also engineered the ring-opening site of the epoxy group, leading to an increase in the selectivity of 3-chloro-1-propanol.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Environmental
Wei Chen, Huawu Xu, Xiaoling Ma, Lin Qi, Zhiming Zhou
Summary: Researchers developed a series of non-precious bimetallic and trimetallic catalysts for the selective hydrogenation of phenylacetylene. The Ni3Cu-Sn/SiO2 catalyst showed the highest selectivity and activity, achieving over 99% phenylacetylene conversion and 94% styrene selectivity.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Xiaodong Chen, Shoufu Cao, Xiaojing Lin, Xiaofei Wei, Zhaojie Wang, Hongyu Chen, Chengcheng Hao, Siyuan Liu, Shuxian Wei, Daofeng Sun, Xiaoqing Lu
Summary: In this study, a one-dimensional electrocatalyst with excellent hydrogen evolution reaction (HER) activity in a wide pH range was designed through the modulation of electronic structure and geometric configuration. The catalyst, composed of molybdenum trioxide doped molybdenum nickel alloy supported by copper nanowires (MoO3-MoNi4@Cu NWs), showed enhanced H2O adsorption and dissociation due to the up shift of the d-band center in MoNi4 facilitated by electron transfer from Cu NWs. Additionally, the introduction of amorphous MoO3 created a unique geometric configuration on MoNi4 for accelerated H* transfer via hydrogen-bond and hydrogen spillover. This work provides a synergistic approach for constructing HER pathways and promotes further investigations in versatile electrocatalysis involving H2O or H*.
Article
Biochemistry & Molecular Biology
Moamen S. Refat, Ahmed Gaber, Yusuf S. Althobaiti, Hussain Alyami, Walaa F. Alsanie, Sonam Shakya, Abdel Majid A. Adam, Mohamed Kobeasy, Kareem A. Asla
Summary: In this study, Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin drug were synthesized and characterized. The gabapentin ligand chelated as a bidentate ligand with the metal ions, forming monobasic metal:ligand complexes. The interaction between the gabapentin complexes and serotonin and dopamine receptors was investigated using molecular docking and molecular dynamics simulation.
Article
Chemistry, Organic
Gil A. Ferreira, Claudio M. Nunes, A. J. Lopes Jesus, Rui Fausto
Summary: The geometric and electronic structure of 1,3-dipolar species, namely nitrile imines, is surprisingly complex. This study investigates the impact of substituents in the phenyl ring on bond-shift isomerism. The researchers found that meta and para OH substituted derivatives undergo photoisomerization to carbodiimides via 1H-diazirines when generated in an argon matrix by UV-irradiation of 2H-tetrazole precursors. The effects of OH substitution on bond-shift isomerism are explained using Natural Resonance Theory and Hirshfeld atomic charges.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Neetika Kumari, Vandna Devi, Priyanka Sharma, Pamita Awasthi
Summary: This study investigates the spectroscopic properties of pyriproxyfen using both theoretical and experimental methods. The results reveal the lipophilicity and aquatic toxicity of pyriproxyfen, as well as its potential as an insecticide. The study also suggests possible DNA interactions and carcinogenic properties of the compound.
Article
Chemistry, Multidisciplinary
Neetika Kumari, Vandna Devi, Priyanka Sharma, Pamita Awasthi
Summary: In this study, the spectroscopic investigation of pyriproxyfen (PYR) using density functional theory and experimental methods was conducted. The results showed that the lipophilicity of PYR is due to the polarizability and hyperpolarizabilities, leading to its acute aquatic toxicity. The UV-Visible spectra revealed the presence of pi -> pi* transition in PYR. The molecular docking analysis indicated the potential insecticidal activity of PYR and its possible interactions with mosquito juvenile hormone binding protein of aedes aegypti. The study also predicted the DNA-PYR interactions and carcinogenic properties of PYR molecule.
Article
Mathematics, Applied
Xuehou Tan, Bo Jiang
Summary: It is shown that for any compact convex body Q in the plane, the average distance from the Fermat-Weber center of Q to the points in Q does not exceed a certain value, improving upon a previous bound.
COMPUTATIONAL GEOMETRY-THEORY AND APPLICATIONS
(2021)
Article
Engineering, Chemical
Xiuxiu Shao, Baojun Wang, Maohong Fan, Lixia Ling, Riguang Zhang
Summary: This study investigates the influences of S atom and nanoparticle size in the S-modified Cu and Pd nanoparticle catalysts on C2H2 semi-hydrogenation performance. It is found that Cu-S catalysts exhibit higher C2H4 selectivity but lower C2H4 formation rate compared to Pd-S catalysts. The S-modified M catalysts enhance C2H4 selectivity due to the geometric and electronic effects. The larger nanoparticle size of Cu(111)-S catalyst is more suitable for C2H2 semi-hydrogenation. Therefore, the catalytic performance of C2H2 semi-hydrogenation can be regulated by controlling the electronic and geometric effects of S-modified metal catalysts through tuning the nanoparticle size and spatial scale of active site induced by S atoms.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Physics, Condensed Matter
Tianyu Ma, Tongyu Liu, Yuyan Ren, Yingmin Li
Summary: The effects of Cu doping with different concentrations on the stability, elastic properties, and electronic structure of Mg2Si were investigated. Cu atoms tend to occupy Mg sites in Mg2Si lattices and form Si-Cu covalent bonds to enhance structure stability. Cu doping improves the elastic and plastic properties of the Mg2Si alloy system and changes Mg7Si4Cu and Mg8Si3Cu from semiconducting to metallic state.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2021)
Article
Chemistry, Physical
Saghnik Saha, Jayabrata Das, Shaeel Ahmed Al-Thabaiti, Soha M. Albukhari, Qana A. Alsulami, Debabrata Maiti
Summary: Selective remote C-H functionalization of aliphatic chains is of great significance and remains a challenging task. The native functional group assisted C(sp(3))-H activation has emerged as a practical and efficient method for transforming aliphatic compounds. Aliphatic acids and amines have gained attention due to their unique coordination abilities with transition metals. This review summarizes the concepts and applications of remote C(sp(3))-H functionalization in aliphatic systems, providing a comprehensive understanding for beginners and experts.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Nupur Goswami, Soumya Kumar Sinha, Partha Mondal, S. Adhya, Ayan Datta, Debabrata Maiti
Summary: Regioselective and site-selective functionalization of distal C-H bonds has been a challenge due to the impact of covalently attached directing groups. Weak non-covalent interactions have been explored with Ir catalysis, but here we demonstrate a Pd-catalyzed meta-selective C-H functionalization of simple amines using anionic ligand and neutral substrate interactions. The site selectivity is governed by the H-bonding interaction between the anionic donating ligand and neutral motifs.
Article
Chemistry, Multidisciplinary
Christian Noss, Richard Goettlich, Siegfried Schindler
Summary: A method is introduced to selectively oxidize toluene to benzaldehyde, an important compound in the chemical industry, via photochemical process. Copper(I) complexes with different ligands, along with [Ru(bipy)(3)](PF6)(2) and dioxygen as the oxidant, are used to form a dioxygen adduct copper complex as the active species. The obtained copper(II) complex can be photochemically reduced to repeat the process continuously, with tris(2-methylpyridyl)amine (tmpa) as the most efficient ligand leading to the highest conversion rates.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Review
Chemistry, Physical
Rahul Keshri, Debanjan Rana, Argha Saha, Shaeel Ahmed Al-Thabaiti, Abdulmohsen Ali Alshehri, Salem M. Bawaked, Debabrata Maiti
Summary: Transition-metal-catalyzed C(sp2)-H bond functionalization is a revolutionary strategy for efficient synthesis of complex heterocyclic frameworks. The use of free amine and alcohol as directing groups has shown significant advantages, allowing for the formation of C-C and C-heteroatom bonds and annulation cascades reactions. This review focuses on the utility of aromatic sp2-C-H functionalization directed by free amine and hydroxyl for constructing three to seven-membered N- and O-heterocycles.
Editorial Material
Chemistry, Multidisciplinary
Siegfried Schindler
Summary: This is a brief overview of the life and achievements of Justus von Liebig. The author, a professor of inorganic chemistry at Justus Liebig University since 2002, has a strong interest in Liebig's work and a close connection to the Liebig Museum in Giessen. The author aims to provide useful information about Liebig's significant impact on chemistry, agriculture, nutrition, and pharmacology, offering the reader many interesting and potentially new facts.
CHEMISTRY-SWITZERLAND
(2023)
Article
Chemistry, Multidisciplinary
Jeffrey T. T. Babicz Jr, Melanie S. Rogers, Dory E. DeWeese, Kyle D. Sutherlin, Rahul Banerjee, Lars H. Bottger, Yoshitaka Yoda, Nobumoto Nagasawa, Makina Saito, Shinji Kitao, Masayuki Kurokuzu, Yasuhiro Kobayashi, Kenji Tamasaku, Makoto Seto, John D. Lipscomb, Edward I. Solomon
Summary: The extradiol dioxygenases and intradiol dioxygenases play a crucial role in the carbon cycle by catalyzing oxidative aromatic ring cleavage. This study investigates the mechanisms behind their regiospecificity in cleavage, using EDO and IDO enzymes as models. The results reveal the structural and electronic properties of key intermediates and propose a viable mechanism for intradiol cleavage.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Augustin Braun, Leland B. Gee, Michael W. Mara, Ethan A. Hill, Thomas Kroll, Dennis Nordlund, Dimosthenis Sokaras, Pieter Glatzel, Britt Hedman, Keith O. Hodgson, A. S. Borovik, Michael L. Baker, Edward I. Solomon
Summary: Fe K-edge XAS is widely used for studying high-valent iron intermediates in catalysts. The 4p-mixing into the 3d orbitals complicates the analysis, but understanding it correctly enables deeper insights into the structure and reactivity. This study reveals that the loss of inversion in the equatorial plane leads to 4p mixing into the 3dx2-y2,xy orbitals, providing structural insights for distinguishing 6- vs 5-coordinate active sites. Furthermore, the study investigates the electronic structure of Fe(IV)=O active sites and their reactivity selectivity through O K-edge XAS.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Casey Van Stappen, Huiguang Dai, Anex Jose, Shiliang Tian, Edward I. Solomon, Yi Lu
Summary: This research investigates the influence of the primary and secondary coordination sphere on CuII-catalyzed S-nitrosylation. The study reveals that kinetic competency is correlated with Cu-S bond strength, Cu spin localization, and relative S(p(s)) vs S(p(p)) contributions to the ground state.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Nupur Goswami, Nikunj Kumar, Sukdev Bag, Puneet Gupta, Debabrata Maiti
Summary: This study investigates the palladium-catalyzed C(sp(2))-Holefination reaction of 2-arylbenzaldehyde with the aid of a temporary directing group. Computational and experimental methods are used to understand the reaction mechanism and selectivity. The results show that the reaction proceeds in three major steps and the selectivity is determined by the C-H activation step.
Article
Chemistry, Multidisciplinary
Jagrit Grover, Suman Maji, Chitrala Teja, Shaeel A. Al Thabaiti, Mohamed Mokhtar M. Mostafa, Goutam K. Lahiri, Debabrata Maiti
Summary: We have developed a novel Mn-SNS-based catalyst for the indirect hydrogenation of CO2 to methanol via formylation. Our catalyst, based on the stable and inexpensive SNS-type tridentate ligand, showed excellent recyclability and effectiveness in the formylation reaction. Various amines, including primary and secondary amines, worked well under the protocol to provide the desired formylated product in good yields. The formed formylated amines can also be further reduced at higher pressures of hydrogen.
ACS ORGANIC & INORGANIC AU
(2023)
Article
Chemistry, Multidisciplinary
Jagrit Grover, Gaurav Prakash, Chitrala Teja, Goutam Kumar Lahiri, Debabrata Maiti
Summary: C-H thioarylation of hydrocarbon building blocks is a highly desirable synthetic transformation due to its prevalence in pharmaceuticals and organic functional materials. However, current developments rely on peroxide mediated transformations which have drawbacks of harsh reaction conditions and functional group intolerance. This study demonstrates a mild metal-free approach for C(sp(3))-H thioarylation using thioxanthone as a photo-catalyst, showing compatibility with various arenes, unactivated alkanes, and cycloalkanes. Post-synthetic modifications are also demonstrated through cross-coupling reactions and functional group interconversions.
Review
Chemistry, Multidisciplinary
Sayan Roy, Subir Panja, Sumeet Ranjan Sahoo, Sagnik Chatterjee, Debabrata Maiti
Summary: C-H functionalisation involves C-H activation and subsequent transformation, converting carbon-hydrogen bonds into carbon-carbon or carbon-heteroatom bonds. Metal-free approaches have gained attention as an alternative to transition metal-catalysed methods, providing a cost-effective and environmentally friendly way to functionalise C-H bonds.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Multidisciplinary
Trisha Bhattacharya, Supratim Ghosh, Subhabrata Dutta, Srimanta Guin, Animesh Ghosh, Haibo Ge, Raghavan B. Sunoj, Debabrata Maiti
Summary: The significance of stereoselective C-H bond functionalization lies in its direct application potential to pharmaceuticals or complex chiral molecule synthesis. In this work, we harnessed the cooperative ligand approach to control two different stereogenic elements in the same molecule, resulting in the synthesis of axially chiral biaryls.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Uttam Dutta, Gaurav Prakash, Kirti Devi, Kongkona Borah, Xinglong Zhang, Debabrata Maiti
Summary: A method for directing group-assisted para-selective C-H alkynylation using Rh catalyst has been reported. The para-selectivity was achieved with the assistance of a cyano-based directing template, and remained unaltered regardless of the steric and electronic influence of the substituents. The study provides insights into the mechanistic intricacies and shows potential applications for post-synthetic modification.
Review
Chemistry, Multidisciplinary
Soumya Kumar Sinha, Pintu Ghosh, Shubhanshu Jain, Siddhartha Maiti, Shaeel A. Al-Thabati, Abdulmohsen Ali Alshehri, Mohamed Mokhtar, Debabrata Maiti
Summary: C-H activation plays a crucial role in the synthetic strategies for multi-step transformations, but its importance lies in its application in large-scale industrial processes and the synthesis of complex natural products. Recent advancements in C-H activation methodologies have led to the discovery of more efficient synthesis methods and accelerated the synthesis of complex organic compounds.
CHEMICAL SOCIETY REVIEWS
(2023)
