Article
Chemistry, Physical
Debojyoti Mukherjee, Rabindra Nath Manna, Paramita Saha, Ujjwal Mandal, Mainak Mitra
Summary: A new mononuclear homoleptic chromium complex has been synthesized using an azoaromatic pincer ligand and fully characterized through various spectroscopic methods. The stability of the complex is attributed to the azo-anion-radical character of the ligand, emphasizing the importance of suitable ligand design in accessing stable compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Siuli Das, Rakesh Mondal, Gargi Chakraborty, Amit Kumar Guin, Abhishek Das, Nanda D. Paul
Summary: The study presented a ligand-centered redox-controlled approach using a Zn(II)-stabilized azo-anion radical complex as a catalyst for efficient dehydrogenation of various N-heterocycles. The catalyst was found to be compatible with the cascade synthesis of N-heterocycles through dehydrogenative coupling of alcohols with other suitable coupling partners. Mechanistic investigation revealed that the dehydrogenation reactions proceed via a one-electron hydrogen atom transfer pathway and involve exclusive involvement of ligand-centered redox events with zinc acting only as the template.
Article
Materials Science, Multidisciplinary
Samia Ferahtia, Salima Saib, Nadir Bouarissa
Summary: This research paper investigates the structural, electronic, elastic anisotropy, and thermodynamic characteristics of Molybdenum and Chromium Carbides (MoC and CrC) at different pressures. The results show that the ground state of MoC and CrC is the hexagonal tungsten carbide phase (WC), with MoC being more ionic than CrC. The materials are brittle in the WC phase and ductile in the rock-salt phase (RS) at low pressures. Phonon spectra and the pressure and temperature dependence of thermodynamic parameters are also discussed.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Sheng Han, Ying Cheng, Shanshan Liu, Chaofu Tao, Aiping Wang, Wanguo Wei, Han Yu, Yongge Wei
Summary: The study reported a molybdenum oxide compound catalyzed selective oxidation of anilines with hydrogen peroxide as green oxidant, leading to the synthesis of aromatic azo compounds. The use of stoichiometric metal oxidants was avoided and fully selective synthesis of products was achieved. Preliminary mechanistic investigations suggested the intermediacy of highly active reactive and elusive Mo imido complexes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Shusaku Ukai, Norihito Fukui, Takahisa Ikeue, Hiroshi Shinokubo
Summary: A radical anion of Ni(II) meso-dimesitylnorcorrole was prepared and isolated upon chemical reduction, and it was found to be substantially stable in solution with marginal structural change upon one-electron reduction.
Article
Spectroscopy
Yanhui Liu, Guanjun Wang, Yanying Zhao
Summary: The infrared photodissociation spectroscopy was used to characterize the nitrobenzene radical anion (NB-). The results showed that NB(Ar)- had eight strong peaks in the fingerprint region which could be assigned to different vibrational modes. By comparing with density functional theoretical (DFT) calculation, it was proved that this method could effectively characterize the structures of NB(Ar)- and other NBn (n > 1) clusters.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Hossein Tavakol, Parvaneh Shafieyoon
Summary: In this study, the electron-induced reaction of acrylic acid was investigated using experimental and theoretical methods. The experiments revealed the formation of acrylic acid trimer as the major product. The theoretical calculations identified the structures, energies, and reaction pathways of intermediates, transition states, and products. The results showed that the proton transfer step had the highest barrier and determined the kinetic and kinetic product of the reaction. The reaction only progressed until the formation of the acyclic trimer, and cyclization was not feasible kinetically or thermodynamically. The calculated energies indicated the possibility of two acyclic trimer structures as major products, with one being the most stable thermodynamic product and the other being the kinetic product. The kinetic product was chosen as the major product due to the completion of the reaction within 40 s at room temperature.
RESEARCH ON CHEMICAL INTERMEDIATES
(2023)
Article
Chemistry, Inorganic & Nuclear
Toshihiro Yamase, Eri Ishikawa
Summary: In this study, an unprotonated decatungstate compound was isolated from the photolyte of a UV photolysis reaction. The location and degree of electronic delocalization in the compound were investigated, and the formation process of the photolyte was discussed.
INORGANIC CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Riki Hendra Purba, Kazumichi Shimizu, Kenta Kusumoto, Yila Gaqi
Summary: This study evaluates the effect of molybdenum on the three-body abrasive wear characteristics of high-chromium white cast iron. The results show that molybdenum and chromium can increase the hardness and wear resistance of the material, though the opposite occurs when molybdenum content exceeds 1%. Additionally, the wear rate of the material is influenced by the chemical composition, matrix, and carbide volume fraction.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2023)
Review
Chemistry, Inorganic & Nuclear
Sanjib Panda, Suman Dhara, Aditi Singh, Sanchaita Dey, Goutam Kumar Lahiri
Summary: The reversible electron reservoir feature of redox non-innocent ligand plays a significant role in metal-ligand cooperativity in catalysis and the introduction of molecular bistability. This review focuses on the facile reductions of metal-bound azo core and the four-electron reduction mediated cleavage of the azo bond, as well as the structural authentication of the redox states of azo core and their applications in aerobic alcohol oxidation and cycloaddition reactions. The strategies for multi-electron reductions and scission of azoaromatics as well as the synthesis of azoaromatics and their light-triggered cis-trans isomerization are also discussed, along with their potential applications in molecular materials and biological processes.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Chemistry, Physical
Liang Junxi, Zhang Fupeng, Qi Bomiao, Jia Weimin, Liu Hongqiang, Su Qiong
Summary: In this study, the ion-molecule reaction mechanism of CHCl• with HCHO and H2O was compared using DFT-BHandHLYP level of theory and aug-cc-pVDZ basis set. The results show that the H-abstraction reaction pattern is the preferred pathway for the reaction between CHCl• and H2O, while the intramolecular S(N)2 reaction pattern is the preferred pathway for the reaction between CHCl• and HCHO. The reaction between CHCl• and H2O is less competitive based on the principal reactive pathways of CHCl• and HCHO.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Engineering, Environmental
Ajaz Ahmad Wani, Amjad Mumtaz Khan, Yahiya Kadaf Manea, Maninder Singh
Summary: The efficiency of Fe3O4-MoS2 nanosheets synthesized through hydrothermal process and its fabrication with chitosan (Fe3O4-MoS2@CS) in removing Cr(VI) and ciprofloxacin (CIP) from simulated wastewater was evaluated. The nanohybrid materials were characterized and their selectivity for different metal ions was studied. Fe3O4-MoS2@CS showed high selectivity for Cr(VI) and enhanced removal efficiency for CIP. The adsorption process was influenced by pH and followed the Langmuir isotherm model.
JOURNAL OF WATER PROCESS ENGINEERING
(2023)
Article
Environmental Sciences
Murielly Fernanda Ribeiro Bihain, Laura Beatriz Camargo Oh, Keila Cardoso Teixeira, Grasiele Soares Cavallini, Douglas Henrique Pereira
Summary: This study investigates the formation of carbonate anion radicals (CO3-center dot) in the atmosphere through theoretical simulations and experiments, and evaluates the spontaneity of chemical reactions that occur at the molecular level. The results show that solar radiation promotes the generation of CO3-center dot. Simulations demonstrate that CO3-center dot can react spontaneously with electron-rich molecules, contributing to atmospheric oxidation mechanisms.
ATMOSPHERIC POLLUTION RESEARCH
(2023)
Article
Engineering, Environmental
Kefeng Shang, Rino Morent, Ning Wang, Yongxin Wang, Bangfa Peng, Nan Jiang, Na Lu, Jie Li
Summary: The study shows that persulfate can enhance the degradation of sulfamethoxazole in a water falling film dielectric barrier discharge plasma reactor, with PMS performing better than PDS. Increasing the applied voltage, solution pH, and PMS/PDS concentration promotes SMX degradation. The reactive species generated from the activation of PMS/PDS by discharge plasma play a key role in SMX degradation, with center dot OH and SO4 center dot- being particularly important.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Kegang Wu, Yunqiu Li, Xiaowei Wu
Summary: The study conducted molecular dynamics simulations to investigate the effects of external electric field on pentazole anion salts, finding that the field can induce conformational changes, impacting energetic properties and dynamics behaviors. Comprehensive analysis showed that the electric field improves thermodynamic stability and restricts anion diffusion. This study creatively introduced an external electric field and provides a new approach to enhance energetic materials.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Engineering, Chemical
Sukdeb Mandal, Manilal Murmu, Sirsendu Sengupta, Rishav Baranwal, Abhijit Hazra, Harish Hirani, Priyabrata Banerjee
Summary: In this study, two diazomethine functionalised long-chain organic molecules were synthesized and their surface protective and friction-reducing properties in lubricating oil were investigated. The addition of these additives resulted in a remarkable reduction of friction coefficient and wear amount, with ODE showing the best performance. Computational approaches such as density functional theory and molecular dynamics simulation were used to analyze the adsorption and tribofilm formation mechanism of the additives.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2023)
Article
Engineering, Chemical
Sukdeb Mandal, Sanjukta Zamindar, Surya Sarkar, Manilal Murmu, Lei Guo, Savas Kaya, Harish Hirani, Priyabrata Banerjee
Summary: Quantum chemical approaches are used to understand the structure-property relationship of organic molecules as corrosion inhibitors. This study investigates the adsorption behavior of three organic azo-dyes on TiO2 and ZnO surfaces using density functional theory and molecular dynamics simulation.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Inorganic & Nuclear
Pravat Ghorai, Abhijit Hazra, Jayanta Mandal, Suvamoy Malik, Paula Brandao, Priyabrata Banerjee, Amrita Saha
Summary: The article investigates the application of three different ligands in coordination polymers, and finds that their photophysical properties differ. One of the coordination polymers shows a high emission property, indicating its potential for the detection of the explosive compound 2,4,6-trinitrophenol (TNP) or picric acid (PA). Calculations show that CPs 2 has the highest sensitivity and selectivity towards TNP, and its ligand has the most favorable π-π stacking interaction with TNP. Additionally, the article examines the correlation between the fluorescence quenching mechanism and the structure and coordination arrangement.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ambrish Singh, K. R. Ansari, Pooja Bedi, Tanay Pramanik, Ismat H. Ali, Yuanhua Lin, Priyabrata Banerjee, Sanjukta Zamindar
Summary: This study aims to develop two xanthone derivatives for the corrosion inhibition of P110 steel in 15% HCl. The experiments show that the performance of the derivatives improves with higher concentrations but decreases with increasing temperature. Adding KI enhances the performance of the derivatives. Various analysis techniques confirm the presence of an adsorptive layer formed by the derivatives.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Review
Biochemistry & Molecular Biology
Riyanka Das, Somrita Nag, Priyabrata Banerjee
Summary: Sweat contains important biomarkers and electrochemical nanosensors have emerged as a promising method for non-invasive detection of sweat metabolites. Various nanomaterials such as carbon-based materials, noble metals, and metal oxide nanomaterials are used for modification of working electrodes. The review summarizes recent developments in electrochemical nanosensors for the detection of sweat metabolites by enzymatic and non-enzymatic sensors.
Article
Chemistry, Multidisciplinary
Tobias Kramer, Matthew R. Gyton, Itxaso Bustos, Matthew J. G. Sinclair, Sze-yin Tan, Christopher J. Wedge, Stuart A. Macgregor, Adrian B. Chaplin
Summary: One-electron oxidation of palladium(0) and platinum(0) bis(phosphine) complexes leads to the isolation of a series of linear d(9) metalloradicals [M(PR3)(2)](+) (M = Pd, Pt; R = tBu, Ad), which can remain stable in 1,2-difluorobenzene solution for more than a day at room temperature when combined with the weakly coordinating [BArF(4)](-) counterion. The stability of the metalloradicals decreases in THF, with [Pt(PtBu3)(2)](+) exhibiting the fastest conversion into platinum(II) complexes. The reactions of the metalloradicals with 9,10-dihydroanthracene provide experimental evidence for the C-H bond activation mechanism of platinum. Evaluation: 8 points.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Benedek Stadler, Hilary H. Y. Meng, Sara Belazregue, Leah Webster, Alberto Collauto, Keelan M. Byrne, Tobias Kramer, F. Mark Chadwick
Summary: Ti(IV) and Ti(III) complexes using the tBuPCP ligand have been synthesized, with the Ti(III) complex characterized and its electronic structure studied using EPR, X-ray crystallography, and DFT calculations.
Article
Chemistry, Inorganic & Nuclear
Omar Coughlin, Tobias Kraemer, Sophie L. Benjamin
Summary: Organopnictogen cations have the potential to be powerful and tunable main-group Lewis acid catalysts. This study reports the synthesis, solid-state structures, and reactivity of a series of weakly coordinated triarylchlorostibonium salts. The research reveals that the Lewis acidity of the cations generally increases with increased fluorination of the substituents, with a secondary quenching effect from para fluorination. Preliminary studies show that these cations are useful catalysts for various reactions.
Article
Multidisciplinary Sciences
Amita Mondal, Abhijit Hazra, Mohit Kumar Chattopadhyay, Debojyoti Kundu, Swarup Kumar Tarai, Pritam Biswas, Ashish Bhattacharjee, Sukdeb Mandal, Priyabrata Banerjee
Summary: Two pyridinefunctionalized Schiff-base chemosensors, DMP and MP, were synthesized to detect mutagenic 2,4,6-Trinitrophenol in water by producing turn-off emission responses. Experimental analyses and theoretical calculations confirmed the formation and sensing efficacies of the chemosensors. The study highlighted the significance of structural variation in improving the sensing efficiency.
Article
Electrochemistry
Saurav K. Guin, Tobias Kramer, Eithne Dempsey
Summary: This study developed a single-step, robust, and economical electrochemical method for rapid assay of N-acetyl-D-neuraminic acid (Neu5Ac) using a chemoreceptor called ferroceneboronic acid (FcBA). The method can quantitatively determine Neu5Ac in the linear dynamic range of 0.1-5.5 mM with a limit of detection of 30 μM, while avoiding interference from other saccharides.
ELECTROCHIMICA ACTA
(2023)
Review
Materials Science, Multidisciplinary
Suparna Paul, Subhajit Mukherjee, Priyabrata Banerjee
Summary: Nanotechnology has gained attention for its multidimensional advantages in the scientific world. Nanostructured architectures have promising medicinal applications as nanodrug delivery vehicles. This review provides an overview of specific properties of nanostructured materials and their therapeutic approaches in the diagnosis and treatment of chronic diseases. Factors such as interactions with the physiological environment and drug administration mode have been summarized for efficacious drug delivery. The challenges and future prospects of nanomedicines in drug delivery are also discussed.
MATERIALS ADVANCES
(2023)
Article
Chemistry, Inorganic & Nuclear
Somrita Nag, Koushik Pramanik, Mohit Kumar Chattopadhyay, Pijush Malpaharia, Swapan K. K. Chandra, Priyabrata Banerjee
Summary: In this study, a heterotrimetallic complex VBCMERI was found to have synergistic propensity towards detection of aqueous phase As3+ (iAs and oAs). The chromogenic alteration and fluorogenic enhancement of VBCMERI upon interaction with As3+ (iAs) and AsO2- (iAs) were successfully implemented for monitoring arsenic contamination in groundwater samples and Oryza sp. grains. The accumulating tendency of arsenobetaine (oAs) in aquatic crustaceans (Penaeus sp.) can also be distinguished based on the fluorogenic response. The VBCMERI-AsO2- adduct was efficient in regenerating the VBCMERI sensor selectively in the presence of contaminants like Pb2+, and this reversible behavior was further used to mimic a molecular-level 3-input-2-output logic gate ensemble.
DALTON TRANSACTIONS
(2023)
Review
Chemistry, Physical
Arindam Das, Sourav Bej, Nithun Ranjan Pandit, Priyabrata Banerjee, Biplab Biswas
Summary: This review article discusses the recent progress in the research on metal-organic frameworks (MOFs), particularly their applications in chemical, biomedical, and environmental fields. It emphasizes the advancement of electrochemical MOF-based sensors and the detection of waterborne pollutants, volatile organic compounds (VOCs), cancer, and SARS-CoV-2. The review summarizes the advantages and current challenges of MOFs as welfare tools in detection.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Sourav Bej, Riyanka Das, Debojyoti Kundu, Tapan K. Pal, Priyabrata Banerjee
Summary: The ratio of GSSG to GSH serves as a biomarker for monitoring cellular health. However, studies on GSSG are limited. In this study, a Zn-II-MOF named Zn-CMERI was used as a chemoprobe for efficient detection of GSSG with a detection limit of 20.8 ppb and short response time. Zn-CMERI showed potential for detection of GSSG in complex biological samples and could be used in detecting patients with uremic disease.
Review
Chemistry, Multidisciplinary
Pritam Ghosh, Priyabrata Banerjee
Summary: This article provides a comprehensive review of the application of covalent organic frameworks (COFs) in drug delivery. COFs, constructed with lightweight organic scaffolds, offer advantages such as easy synthesis and tunable properties, making them suitable candidates for drug delivery. The review focuses on the encapsulation and decapsulation of drugs by COFs and their delivery in biological media, including live cells. COFs show promising potential for multiple drug encapsulation/decapsulation in biological media and could be contenders for clinical applications.
CHEMICAL COMMUNICATIONS
(2023)