Article
Chemistry, Multidisciplinary
Rakesh Puttreddy, J. Mikko Rautiainen, Shilin Yu, Kari Rissanen
Summary: The N-X...O--N+ halogen-bonded systems formed by pyridine N-oxides (PyNOs) as halogen-bond acceptors and N-halosuccinimides, N-halophthalimides, and N-halosaccharins as donors are studied. A simple electrostatic model for predicting XB energies using only the properties of halogen donors and oxygen acceptors is developed. Data from in silico bond energies and single-crystal X-ray structures correlate, but data from solution do not.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Oriele Palumbo, Adriano Cimini, Francesco Trequattrini, Jean-Blaise Brubach, Pascale Roy, Annalisa Paolone
Summary: Understanding the intermolecular forces in ionic liquids is crucial for understanding their properties. This study investigated weaker hydrogen bonding in aprotic liquids by combining computational study and far-infrared spectroscopy on four imidazolium-based ILs with different anions. The results demonstrated that the ion pairs in these ILs exhibit moderate to weak hydrogen bonding with the anions, with specific absorption bands corresponding to hydrogen bond stretching observed in the far-infrared spectrum. Additionally, phase transitions as a function of temperature were detected, and the difference in energy between H-bonded and dispersion-governed configurations was evaluated from the infrared spectra analysis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Analytical
Peng Hou, Guofang Li, Zeqiang Li, Liling Yue, Likun Liu, Jingwen Sun, Haijun Wang, Wenqiang Chen, Xiangzhi Song, Song Chen
Summary: This article presents a unique fluorescent probe, MCB, for the detection of HClO/ClO-. MCB exhibits dual-channel fluorescence enhancement, providing reliable results for fluorescence imaging in different channels. The probe has been successfully applied for dual-channel imaging in living cells and zebrafish.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Biochemistry & Molecular Biology
Ana Amic, Denisa Mastil'ak Cagardova
Summary: This study theoretically examined the inactivation potency of quercetin and flavonoid catecholic metabolites 1-5 on HOO center dot, CH3OO center dot, and O-2(center dot-) under physiological conditions. The results showed that the catecholic moiety of quercetin and metabolites 1-5 played a crucial role in scavenging HOO center dot and CH3OO center dot. Metabolites 1 and 5 were identified as the most potent scavengers of HOO center dot and CH3OO center dot, respectively. Quercetin exhibited higher potency in inactivating HOO center dot and CH3OO center dot via single electron transfer. The SET reaction from the 3-O-phenoxide anion of quercetin represented the most contributing reaction path. Furthermore, all polyphenolic compounds studied showed potency in inactivating O-2(center dot-) through a concerted two-proton-coupled electron transfer mechanism. These findings suggest that metabolites with high radical scavenging potency and enhanced bioavailability may contribute to the health-promoting effects attributed to parent molecules.
Article
Nanoscience & Nanotechnology
Junyu Shen, Fei Xue, Guan Wang, Yang Li, Huilong Dong, Qijian Zhang
Summary: This study investigated the effects of isomerism on molecular packing, switching mechanism, and memory performance of two 1,2,4,5-tetrazine based n-type small molecular isomers. The different morphologies of the films induced by the different packing styles resulted in distinct ReRAM properties, with one isomer showing WORM memory behavior and the other showing NDR memory performance.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Analytical
Hongbao Fang, Yuncong Chen, Shanshan Geng, Shankun Yao, Zijian Guo, Weijiang He
Summary: Ferroptosis plays a crucial role in physiological and pathological processes, and is associated with various inflammation-related diseases, cardiovascular diseases, and cancer. By studying the relationship between mitochondrial morphology and changes in HClO during ferroptosis, a better understanding of the mechanism of ferroptosis can be gained.
ANALYTICAL CHEMISTRY
(2022)
Article
Spectroscopy
Ao-Bei Zhang, Lei Jin, Qing-Ming Wang, Wen-Ling Wang, Yan-Li Chen
Summary: In this study, two coumarin-based probes, 1A and 1B, with aggregation-induced emission (AIE) effect were synthesized and successfully used for selective sensing of ClO-. Cell imaging demonstrated that these probes had good membrane permeability and low toxicity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Analytical
Mengyun Wang, Xiaojing Han, Xiaopeng Yang, Jianfei Liu, Xiangzhi Song, Weimin Zhu, Yong Ye
Summary: The article introduces a new AIE fluorescent probe QM-ClO for detecting HClO, providing an effective tool for studying apoptosis-related diseases.
Article
Environmental Sciences
Mingxue Li, Qiong Mei, Dandan Han, Bo Wei, Zexiu An, Haijie Cao, Ju Xie, Maoxia He
Summary: ClO· and BrO· are newly discovered reactive radicals that play crucial roles in the degradation of caffeine, with different reaction sites and rate constants.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Biochemistry & Molecular Biology
Dusica M. Simijonovic, Dejan A. Milenkovic, Edina H. Avdovic, Ziko B. Milanovic, Marko R. Antonijevic, Ana D. Amic, Zana Dolicanin, Zoran S. Markovic
Summary: In this study, Coumarin N-acylhydrazone derivatives were synthesized and their antioxidative activity was evaluated. The compounds with a catechol moiety showed the strongest antioxidant activity. Computational methods were used to determine the most probable mechanism and highlighted the importance of considering solvent polarity and free radical species in studying antiradical action.
Article
Chemistry, Multidisciplinary
Nandalal Mahapatra, Swaroop Chandra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan
Summary: The geometric structures of nitromethane-carbonyl dimers were comprehensively investigated using formaldehyde, acetaldehyde, and acetone as model Lewis bases. It was found that pnicogen bonding, along with hydrogen and tetrel bonding, played a stabilizing role in these dimers. Infrared spectroscopy, ab initio, and DFT computations were used to establish the structures of the isolated dimers formed at low temperatures. Quantum Theory of Atoms In Molecules (QTAIM), Natural Bond Orbital (NBO), Electrostatic Potential (ESP) mapping, and Non-Covalent Interaction (NCI) analyses confirmed the existence of C H center dot center dot center dot O hydrogen bonding, O=N center dot center dot center dot O, O=N center dot center dot center dot p pnicogen bonding, and O=C center dot center dot center dot O tetrel bonding. The effect of methyl substitution on formaldehyde was found to significantly influence the geometries of nitromethane-acetaldehyde and nitromethane-acetone heterodimers. The impact of steric effect on pnicogen and tetrel bonding in these nitromethane-carbonyl dimer systems was explored.
Article
Chemistry, Physical
Yun-Shang Yang, Chen Yang, Ying-Peng Zhang, Hui-Chen Guo, Jing-Qi Cao, Ji-Jun Xue
Summary: Two novel coumarin-based pyrazoline derivatives have been synthesized as organogel factors, showing fluorescence and high sensitivity to Fe3+ in THF-deionized water solution. The introduction of diethylamino group at the 7-position of the coumarin unit in Z2 increases the detection line range, while Z2 exhibits good biocompatibility in living cells and sensing behavior of Fe3+ in the cell nucleus. Coordination mechanism of Z1-2 and Fe3+ was investigated at the DFT level.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
Yuanyuan Zhang, Yue Li, Yuan Yuan
Summary: Efficient photocatalysis is essential for degrading antibiotic pollutants in water. This study presents a carbon quantum dot (CQD)-modified hybrid material for improved photocatalytic activity. A visible-light-driven micromotor based on this photocatalyst is also developed, enabling self-propelled motion through the photocatalytic degradation reaction.
Article
Chemistry, Physical
Priya R. Kadam, Yadav D. Bodke, Itte. Pushpavathi, N. D. Satyanarayan, B. N. Nippu
Summary: In this study, a series of new methylene thio-linked coumarin derivatives were synthesized and the structural conformation was analyzed using various spectroscopic techniques and DFT studies. The in vitro anticancer activity evaluation showed that one compound exhibited better efficacy against the MCF-7 cell line. Molecular docking studies revealed the highest binding affinity for a compound containing a benzoxazole ring.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Mujgan Yaman, Ezgi Ipek Dirin, Gokhan Kaplan, Nurgul Seferoglu, Zeynel Seferoglu
Summary: In this study, four novel coumarin-thiazole-based azo dyes were synthesized and their photophysical properties were investigated. The results showed that the dyes exhibited a positive solvatochromic shift in different solvent polarities and fluorescence with low emission intensity. The most stable tautomeric form of the dyes was determined using spectroscopic methods and density functional theory calculations. The thermal stability of the compounds was studied, and it was found that the azo dyes could withstand temperatures below 269 degrees C without decomposition. Textile applications demonstrated excellent color fastness properties and color variations on fabrics due to the thiazole and coumarin structures in the molecule.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
