Article
Chemistry, Organic
Xueju Wu, Yuanyuan Sun, Yanli Zeng, Xiaoyan Li
Summary: Bimetallic synergistic catalysis is an effective strategy for synthesizing oxazolones in organic synthesis. The mechanism of the [Au-Pd] bimetallic catalyst-catalyzed oxazolone synthesis was studied using DFT calculations, and the catalytic performances of various bimetallic catalysts were evaluated. The reaction involves a cycloisomerization step catalyzed by [Au], followed by a cycle catalyzed by [Pd(0)], with the reductive elimination step being the rate-determining step.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Sabyasachi Sarkar, Pallavi Sarkar, Deepannita Samanta, Swapan K. Pati, Sankar Prasad Rath
Summary: A new diiron(III) dication diradical porphyrin dimer catalyst was reported, which can efficiently catalyze the oxaDiels-Alder type reaction with good functional group tolerance. The catalyst activates aldehydes via coordination, and the choice of counteranion can affect the reaction pathway.
Article
Chemistry, Physical
Sabyasachi Sarkar, Pallavi Sarkar, Deepannita Samanta, Swapan K. Pati, Sankar Prasad Rath
Summary: A dual iron porphyrin catalyst has been developed for the oxa-Diels-Alder reaction of aldehydes with 1,3-dienes. This catalyst shows high functional group tolerance and the metal ion plays a key role in the reaction mechanism with the counteranions. The use of this catalyst allows for excellent yields with lower catalyst loading.
Article
Chemistry, Physical
Bingxin Qu, Yanan Zhao, Ping Song, Yanshan Gao, You-Yun Zhou, Xiu-Li Sun, Qiang Fu, Xiaoshan Ning, Junfang Li, Xiaokang Kuang, Yong Tang
Summary: Chain walking is a unique process that allows control over polyolefin branch type, density, topology, branch stereochemistry, and more. By introducing a ring strained monomer like norbornene, the chain walking process can be perturbed to produce copolymers with unique microstructures.
Article
Chemistry, Multidisciplinary
Remi Beucher, Vasile Hulea, Claudia Cammarano
Summary: A kinetic study of ethylene oligomerization on mesoporous 2 wt% Ni-AlKIT-6 was conducted in a fixed bed flow reactor. The main products identified were n-butenes and hexenes. The proposed Cossee-Arlman coordination-insertion mechanism explained the formation of these primary products. An activation energy and global kinetic order were determined, suggesting that ethylene insertion into the metal-alkyl bond is the kinetically limiting step.
REACTION CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Physical
Anand M. Verma, Laura Laverdure, Marko M. Melander, Karoliina Honkala
Summary: The study investigates the electrocatalytic oxidation of glycerol using gold catalysts under different pH conditions. The findings suggest that activity and selectivity are influenced by the presence of surface-bound hydroxyl groups, with higher activity observed under alkaline conditions and lower selectivity under acidic conditions.
Article
Chemistry, Inorganic & Nuclear
Jingjing Wei, Yijing Wang, Xinyi Li, Xue Zhang, Yongjun Liu
Summary: In this study, the catalytic mechanism of 2,5-Dihydroxypyridine dioxygenase (NicX) was elucidated using combined quantum mechanics/molecular mechanics (QM/MM) calculations. The results revealed a three-step reaction involving the attack of a superoxo group on the pyridine ring, dissociation of a bond, and ring-opening of a seven-membered-ring lactone. The substrate undergoes electron transfer to the Fe-coordinated dioxygen, leading to the formation of the final product.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Applied
Wei Zhang, Guang-Jie Xia, Yang-Gang Wang
Summary: In this study, density functional theory calculations were used to investigate the mechanisms of methanol electro-oxidation reaction catalyzed by Pt, PtCu alloy, and Cu. The results showed that alloying Pt with Cu can enhance the reaction activity by reducing the energy barrier for CO* and OH* binding and promoting water dissociation to generate more OH*.
CHINESE JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Christopher J. Legacy, Taylor O. Hope, Yohann Gagne, Frederick T. Greenaway, Mathieu Frenette, Marion H. Emmert
Summary: This study provides detailed mechanistic investigations of an iron-based catalyst system for alpha-C-H oxidation of amines, utilizing peroxy esters as oxidants. Through kinetic studies and calculations, it is found that the Fe(IV) oxo mechanism is the preferred route, and catalyst activation follows a radical pathway initiated by hydrolysis of (PhCO3Bu)-Bu-t to(t)BuOOH.
Article
Chemistry, Physical
Qianhong Wang, Zhihua Zhang, Keng Sang, Wenyao Chen, Gang Qian, Jing Zhang, Xinggui Zhou, Xuezhi Duan
Summary: In this study, a kinetics strategy was used to identify the active sites of Au catalyst for selective oxidation of propylene to acrolein. The Au (111) sites were found to be the main active sites for acrolein formation, and their electronic effects were influenced by the presence or absence of Ti. In addition, propylene epoxide formation involved the co-participation of Au and Ti sites, and the proximity between Au and Ti sites had minimal influence on PO formation. The insights gained from this study could guide the design and preparation of Au catalysts for selective propylene oxidation.
Review
Chemistry, Physical
Yurou Li, Kelin Yan, Yueqiang Cao, Xiaohu Ge, Xinggui Zhou, Weikang Yuan, De Chen, Xuezhi Duan
Summary: This review summarizes recent advances in the mechanistic and atomic-level insights into semihydrogenation catalysis for alkynes and alkadienes. It discusses the regulations for the active sites, especially at the atomic level, and introduces the emerging photocatalytic and electrocatalytic semihydrogenations of alkynes and alkadienes.
Article
Chemistry, Organic
Ruihua Zhao, Xiang-Yu Chen, Zhi-Xiang Wang
Summary: DFT study was used to investigate the methylene oxidation catalyzed by Mn. The active catalyst was characterized as [Mn](O)OAcCI, which oxidizes the methylene group to alcohol and then to a carbonyl group sequentially. This mechanism explains the observed site selectivity.
Review
Chemistry, Physical
Ashadul Adalder, Sourav Paul, Uttam Kumar Ghorai
Summary: Nitrogen-based fertilizers are essential for increasing agricultural output, and their demand is driven by global population and food production. Commercial production of nitric acid, a key ingredient in these fertilizers, requires large amounts of energy and emits greenhouse gases into the atmosphere. It is crucial to find an alternative method for nitric acid synthesis to mitigate these environmental impacts.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Organic
Yunfei Ge, Xingxing Su, Guijie Li, Yun-Fang Yang, Yuanbin She
Summary: An oxidative functionalization of naphthalene and its derivatives catalyzed by fluorine-containing porphyrin Mn(TFPP)Cl or non-fluorine-containing porphyrin Mn(TPP)Cl is reported, showing that the catalysts play a significant role in the reactions. These studies will provide valuable guidance for the development of metalloporphyrin-catalyzed C-H bond oxidative functionalization.
TETRAHEDRON LETTERS
(2023)
Article
Chemistry, Physical
Xiangzhi Meng, Manh Linh Nguyen, Alexander Weismann, Chao Li, Felix Tuczek, Richard Berndt
Summary: [Mn(I)(CO)(3)(triphyrin)] was studied on Au(111) using a low-temperature scanning tunneling microscope. The complex remains intact in the adsorbed state, but the CO ligands can be selectively removed. The diamagnetic molecule gains a spin on Au(111) and exhibits spin-flip excitations. Disorder in the molecular layer causes shifts in the frontier orbitals, influencing spin-scattering rates significantly but having little impact on spin excitation energy. Removing CO ligands from the Mn center alters the low-energy excitation spectra, with lower excitation energies and the observation of a Kondo resonance when two or one CO ligand remains.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Midori Murakami, Riku Matsumine, Takeya Ono, Katsuaki Konishi
Article
Chemistry, Physical
Mizuho Sugiuchi, Mingzhe Zhang, Yusaku Hakoishi, Yukatsu Shichibu, Noriko Nishizawa Horimoto, Yoshihiro Yamauchi, Yasuhiro Ishida, Katsuaki Konishi
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Masaru Kato, Yukatsu Shichibu, Kazuya Ogura, Mitsuhiro Iwasaki, Mizuho Sugiuchi, Katsuaki Konishi, Ichizo Yagi
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Yuting Wang, Nabin Maity, Liming Zhao, Maximilian Kramer, Jun-ya Hasegawa, Yukatsu Shichibu, Katsuaki Konishi, Xiaoyuan Wang, Zhiyi Song, Masayoshi Bando, Tamaki Nakano
Summary: 2,7-Bis(2-phenyl-1H-imidazol-4-yl)fluorenone (BPIFO) was synthesized as a new fluorenone derivative with two imidazole moieties, showing remarkable and reversible changes in photo physical properties through two-step deprotonation with a base and back protonation with an acid in dimethylsulfoxide, which were explained by DFT calculations.
Article
Chemistry, Physical
Yukatsu Shichibu, Fan Zhang, Yuxiang Chen, Masafumi Konishi, Susumu Tanaka, Hiroaki Imoto, Kensuke Naka, Katsuaki Konishi
Summary: The choice of protecting ligands in the design of ligand-protected metal clusters greatly influences the nuclearity, geometry, and electronic structures, resulting in a diverse range of cluster compounds. This study synthesized two novel diarsine-protected Au-13 clusters and compared them with diphosphine analogs in terms of core geometry and optical properties. Despite similar icosahedral Au-13 cores, subtle structural differences associated with the bridging unit of ligands led to notable differences in absorption and photoluminescence profiles.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Zhiyi Song, Hiroyasu Sato, Adriana Pietropaolo, Qingyu Wang, Shuhei Shimoda, Heshuang Dai, Yoshitane Imai, Hayato Toda, Takunori Harada, Yukatsu Shichibu, Katsuaki Konishi, Masayoshi Bando, Naofumi Naga, Tamaki Nakano
Summary: From the experiment, it is found that the CD spectral intensity of linear polyurethane is amplified through aggregate formation, while the CPL emission is not enhanced. On the other hand, the CPL emission of the cyclic dimer is largely amplified due to intermolecular excimer formation through aggregation, while the CD intensity is not affected.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Takuya Sagawa, Hirokazu Kobayashi, Chinatsu Murata, Yukatsu Shichibu, Katsuaki Konishi, Mineo Hashizume, Atsushi Fukuoka
Summary: Chitin is a rich marine biomass that can be used to produce renewable organonitrogen compounds. This study focuses on the catalytic conversion of 2-acetamide-2-deoxysorbitol (ADS) into oxazolidinones. Specifically, the isomer 2,3-OX, which possesses specific chirality suitable for antibiotic applications, was selectively obtained with a high yield using the ubiquitous base catalyst KHCO3. DFT calculations revealed that innermolecular hydrogen bonds in the transition states play a crucial role in the selective formation of 2,3-OX.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
(2022)
Review
Chemistry, Multidisciplinary
Yukatsu Shichibu, Katsuaki Konishi
Summary: This review introduces recent studies on the chirality of gold clusters, focusing on the geometric features of the ligand shells and the atomic-level origin of chiroptical activity. The findings from computational studies provide important insights into the chiral properties of gold clusters and can contribute to the design of chirality-controlled catalysts.
Review
Chemistry, Inorganic & Nuclear
Yuki Saito, Chinatsu Murata, Mizuho Sugiuchi, Yukatsu Shichibu, Katsuaki Konishi
Summary: This review focuses on the assembly of coordinated metal clusters, including examples of supramolecular-type assemblies and behaviors associated with ordered cluster assembly and crystal polymorphism. It also discusses recent works on 1D cluster arrays bridged by metal-metal bonds and covalently cross-linked multi-cluster systems.
COORDINATION CHEMISTRY REVIEWS
(2022)
Article
Chemistry, Multidisciplinary
Chinatsu Murata, Jaesob Shin, Katsuaki Konishi
Summary: In this paper, it is demonstrated through experiments that the polyanionic Mo132O372 cage with a hydrophobic inner nanospace has the capability to engage in anion-pi interactions, exhibiting a preference for electron-deficient mono-substituted benzenes over non-electron-deficient guests in the inclusion.
CHEMICAL COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Haru Hirai, Takuya Nakashima, Shinjiro Takano, Yukatsu Shichibu, Katsuaki Konishi, Tsuyoshi Kawai, Tatsuya Tsukuda
Summary: In this study, the effects of single-atom doping on the chiroptical properties of gold superatoms were investigated. It was found that single-atom doping can improve the chiroptical properties of gold superatoms, and this study provides a rational guide for enhancing their chiroptical activity.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Biology
Fayrouz Naim, Rie Hasebe, Shintaro Hojyo, Yukatsu Shichibu, Asuka Ishii, Yuki Tanaka, Kazuki Tainaka, Shimpei I. Kubota, Katsuaki Konishi, Masaaki Murakami
Summary: Microinflammation increases the permeability of specific blood vessels by elevating local inflammatory mediators. We developed a new three-dimensional visualization method using luminescent gold nanoclusters and the CUBIC tissue-clearing method to track the development of microinflammation and the recruitment of pathogenic immune cells at specific blood vessels.
Article
Chemistry, Multidisciplinary
Yuki Saito, Yukatsu Shichibu, Katsuaki Konishi
Summary: The covalent networks of [Au-25(SR)(18)](-) nanoclusters were synthesized using reversible disulfide linkages, facilitated by the unique capabilities of the nanoclusters to mediate oxidation processes. Studies showed that Au-25 clusters can promote the formation of intercluster disulfide linkages through O-2-mediated radical reactions. This work demonstrates the potential of ligand-protected nanoclusters in the bottom-up construction of nanomaterials.
Article
Chemistry, Multidisciplinary
Yukatsu Shichibu, Yuri Ogawa, Mizuho Sugiuchi, Katsuaki Konishi
Summary: Studying the chiroptical properties of ligand-protected gold clusters with intrinsically chiral cores, it was found that surface ligands can slightly twist the gold core to generate intrinsic chirality, contributing to the appearance of the chiroptical response. Calculated CD signals are dependent on the degree of asymmetry, providing a visual understanding of the origin of helical charge movements.
NANOSCALE ADVANCES
(2021)
Article
Polymer Science
Heshuang Dai, Yukatsu Shichibu, Yoshitane Imai, Nobuyuki Hara, Katsuaki Konishi, Yue Wang, Zhiyi Song, Tamaki Nakano
Article
Chemistry, Multidisciplinary
Zihan Ma, Lishuang Wang, Tingting Chen, Guangning Wang
Summary: In this study, two kinds of 3D self-doped (N/O) lilac-based and coriander-based porous carbons with high performance have been prepared.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Qin Wang, Yun-Fan Yan, Jiao-Lin Weng, Ying Huang, Fu Yang, Hao-Hui Xie, Fei Tan, Fa-Kun Zheng, Jian-Gang Xu
Summary: Balancing energy and mechanical sensitivities is a challenging issue in the field of energetic materials. This study constructed a 3D energetic metal-organic framework with nitrogen-rich ligand and NO3- anions. The framework demonstrated high stability, energy density, and excellent mechanical sensitivities, making it a potential insensitive energetic material.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Marrium Saeed, Urooj Kamran, Amina Khan, Md Irfanul Haque Siddiqui, Hasan Jamal, Haq Nawaz Bhatti
Summary: In this study, magnesium-aluminum layered double hydroxides (Mg-Al-LDH) were synthesized using an environmentally friendly hydrothermal technique for adsorbing the dye reactive green 5 (RG5). To improve the adsorption capability, composites were prepared by combining Mg-Al-LDH with low-cost Mangifera indica stone biomass (MISB). The results showed that the composites had high adsorption capacities for RG5 dye and could be regenerated.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Xuanlin Zhan, Xiaojie Li, Yunyan Zeng, Siyan Jiang, Chao Pan, Shiyu Pan, Jiaquan Huang, Heqian Zhang, Zhiwei Qin
Summary: This study reports on the potential prospects of natural products derived from the rhizosphere for the development of antibiotics and herbicides, as well as the advancements in cultivating a mutant strain that produces a substantial quantity of lydicamycins, a potent family for herbicide development.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Jie Zhu, Jiangtao Yu, Linhua Zhu, Xiaoxiao Yu, Jixing Liu, Yanhong Chao, Jingzhou Yin, Peiwen Wu, Jian Liu, Wenshuai Zhu
Summary: This study successfully demonstrates the 3D printing of attapulgite monoliths and investigates the influence of thermal treatment on their properties. The thermal treated monoliths show superior catalytic performance at low temperatures.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Yanzhu Ye, Yixiang Ye, Jiannan Cai, Zhongshui Li, Shen Lin
Summary: In this paper, a novel Pt/CoP/C photo-electro synergistic catalyst was successfully synthesized and its performance was investigated. The catalyst exhibited excellent photo-electro catalytic performance, with significantly higher hydrogen production compared to a commercial catalyst. The introduction of cobalt phosphide and the existence of Co3O4 were identified as key factors for enhancing the catalytic activity.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Nurul Hidayah Abu Bakar, Wan Norfazilah Wan Ismail, Hartina Mohd Yusop, Noreen Farzuhana Mohd Zulkifli
Summary: Hydrophobic coatings inspired by the lotus effect have gained popularity for their ability to solve various problems. The sol-gel method, utilizing silica, alumina, and titania, is explored as an environmentally friendly approach to produce water-based hydrophobic coatings. This study focuses on producing water-based hydrophobic coatings for cotton and polyester fabrics using a one-step sol-gel method. The coated fabrics exhibited improved hydrophobic properties, altered surface morphologies, and lower air permeability compared to uncoated fabrics. TEOS-PDMS coating provides a promising approach for enhancing the hydrophobic and surface properties of cotton and polyester fabrics.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Nikita Belko, Hanna Maltanava, Anatol Lugovski, Polina Shabunya, Sviatlana Fatykhava, Evgeny Bondarenko, Pavel Chulkin, Sergey Poznyak, Michael Samtsov
Summary: This study investigates the difference in electrochemical behavior between rhodamine B hydrazide and rhodamine B acylhydrazone, and finds that rhodamine B acylhydrazone exhibits higher reversibility in electrooxidation. These results can be applied for developing new sensors with desired electrochemical properties.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Showket Ahmad Bhat, Mohd Ikram
Summary: In this study, 0-3 particulate multiferroic composites were synthesized and characterized. The composites exhibited excellent ferroelectric and ferromagnetic properties, as well as high piezoelectric strain and magnetoelectric coupling effects.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Carla Gomes, Mariana Costa, Susana M. M. Lopes, Bernardo Albuquerque Nogueira, Rui Fausto, Jose A. Paixao, Teresa M. V. D. e Melo, Luisa M. D. R. S. Martins, Marta Pineiro
Summary: The development of sustainable processes requires the integration of green chemistry principles. In this study, a solvent-free synthesis method was developed to prepare new copper catalysts, which efficiently catalyze cycloaddition reactions under solvent-free mechanochemical conditions. Through this process, the principles of atom economy, reduction of solvents and auxiliaries, design for energy efficiency, and reduction of derivatives and catalysis are combined.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Zhihua Liu, Jinzhe Li, Jianguo Zhou
Summary: This study demonstrates the enhancement of photoelectrochemical activity of BiFeO3 photoelectrodes through ion modification, which increases visible light absorption and active area, leading to improved PEC water splitting performance.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Yisheng Zhang, Wensong Li, Jing Li, Fang Li, Wei Xue, Xinqiang Zhao, Yanji Wang
Summary: Pt/C and SO42-/ZrO2 were used as catalysts for the synthesis of p-aminophenol through the catalytic transfer hydrogenation of nitrobenzene in water with formic acid as the hydrogen source. The optimal Pt loading for PAP selectivity was found to be 1 wt%. The presence of different valence states of Pt affected both the nitrobenzene hydrogenation and formic acid decomposition. Among different solid acid catalysts tested, SO42-/ZrO2 exhibited the highest catalytic activity for p-aminophenol formation. Under the optimized reaction conditions, the conversion of nitrobenzene reached 80.0%, with a selectivity of 47.6% for p-aminophenol.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Pradyota Kumar Behera, Papita Behera, Amlan Swain, Santosh Kumar Sahu, Ajeena Sahoo, Laxmidhar Rout
Summary: We have developed a simple and direct method for the synthesis of diaryl ether using an oxygen bridged bimetallic CuMoO4 nanocatalyst under mild reaction conditions. The catalyst exhibited tolerance towards a wide range of substrates with various functional groups. It is efficient and recyclable. This methodology allows easy access to nitrofen derivatives (herbicides) from unactivated 2,4-dichlorophenol, which are important for agriculture and pharmaceuticals.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Yihua Fu, Yan Zhang, Changwei Hu, Zhishan Su
Summary: The mechanism of the reaction between CO2 and styrene oxide for cyclic carbonate was revealed using density functional theory calculations. The noncatalytic reaction occurred via a concerted mechanism, while in the presence of guanidine and tetrabutylammonium iodide (TBAI) co-catalysts, the epoxide ring-opening by nucleophilic attack of an iodide anion was predicted to be the rate-determining step. Guanidine acted as the H-bond donor to activate styrene oxide, facilitating the reaction with a lower activation barrier.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Saikat Khamarui, Sirshendu Ghosh
Summary: Copper nanorods (Cu-NRs) exhibit significant plasmonic behavior and can act as efficient catalysts in redox processes and coupling. A benign decarboxylative approach, utilizing localized surface plasmon resonance (LSPR) assisted catalysis with Cu-NRs, has been developed for the production of alkane analogues from alkyl carboxylic acids under visible light. The catalyst shows a broad substrate scope and high functional group tolerance, without the need for an external oxidant or proton source. A plausible mechanism for this recyclable nano-catalyst has also been proposed based on control experiments.
NEW JOURNAL OF CHEMISTRY
(2024)
