Precision Chemistry最新文献

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Antioxidant Determining Using Electrochemical Method 电化学法测定抗氧化剂
Precision Chemistry Pub Date : 2023-09-01 DOI: 10.3390/chemistry5030131
Rani Melati Sukma, D. Iswantini, N. Nurhidayat, M. Rafi, D. Ariyanti
{"title":"Antioxidant Determining Using Electrochemical Method","authors":"Rani Melati Sukma, D. Iswantini, N. Nurhidayat, M. Rafi, D. Ariyanti","doi":"10.3390/chemistry5030131","DOIUrl":"https://doi.org/10.3390/chemistry5030131","url":null,"abstract":"Antioxidants are very beneficial for health as they protect the body from the effects of free radicals on various degenerative diseases caused by food contamination, air pollution, sunlight, etc. In general, methods for measuring the capacity of antioxidants generally use accurate methods such as spectrophotometry and chromatography. Still, this takes time, accurate sample preparation, and must be performed in a laboratory with particular expertise. Therefore, a new, more practical method needs to be developed for determining antioxidants, namely the electrochemical method. The electrochemical method is a promising method to develop because it comes with several advantages, including high sensitivity and fast response. The electrochemical method discussed in this article reviews sensors, biosensors, and nanosensors. This paper comprehensively analyzes contemporary developments in electrochemical biosensor techniques and antioxidant evaluation methodologies. The discussion centers on utilizing multiple biosensors. Electrochemical biosensors have been determined to be prevalent in analyzing food quality, assessing active factor functionality, and screening practical components. The present study outlines the difficulties linked with electrochemical bio-sensor technology and provides insights into the potential avenues for future research in this domain.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81022105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Self-Assembled DNA Nanospheres: Design and Applications 自组装DNA纳米球:设计与应用
Precision Chemistry Pub Date : 2023-08-29 DOI: 10.3390/chemistry5030129
Jing Li, Xiaojun Liu, Jiaoli Wang, Qi Jiang, Minhui Chen, Wei Zhang, Yu Chen, Ying Pu, Jin Huang
{"title":"Self-Assembled DNA Nanospheres: Design and Applications","authors":"Jing Li, Xiaojun Liu, Jiaoli Wang, Qi Jiang, Minhui Chen, Wei Zhang, Yu Chen, Ying Pu, Jin Huang","doi":"10.3390/chemistry5030129","DOIUrl":"https://doi.org/10.3390/chemistry5030129","url":null,"abstract":"Self-assembled DNA nanospheres, as versatile and ideal vehicles, have offered new opportunities to create intelligent delivery systems for precise bioimaging and cancer therapy, due to their good biostability and cell permeability, large loading capacity, and programmable self–assembly behaviors. DNA nanospheres can be synthesized by the self–assembly of Y–shaped DNA monomers, ultra–long single-stranded DNA (ssDNA), and even metal–DNA coordination. Interestingly, they are size–controllable by varying some parameters including concentration, reaction time, and mixing ratio. This review summarizes the design of DNA nanospheres and their extensive biomedical applications. First, the characteristics of DNA are briefly introduced, and different DNA nanostructures are mentioned. Then, the design of DNA nanospheres is emphasized and classified into three main categories, including Y–shaped DNA unit self-assembly by Watson–Crick base pairing, liquid crystallization and the dense packaging of ultra–long DNA strands generated via rolling circle amplification (RCA), and metal–DNA coordination–driven hybrids. Meanwhile, the advantages and disadvantages of different self–assembled DNA nanospheres are discussed, respectively. Next, the biomedical applications of DNA nanospheres are mainly focused on. Especially, DNA nanospheres serve as promising nanocarriers to deliver functional nucleic acids and drugs for biosensing, bioimaging, and therapeutics. Finally, the current challenges and perspectives for self-assembled DNA nanospheres in the future are provided.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80296175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Insight into the Adsorption Behavior of Carbon Nanoparticles Derived from Coffee Skin Waste for Remediating Water Contaminated with Pharmaceutical Ingredients 咖啡皮废弃物碳纳米颗粒对药物成分污染水的吸附行为研究
Precision Chemistry Pub Date : 2023-08-24 DOI: 10.3390/chemistry5030128
M. Salih, B. Abdulkhair, Mansour Alotaibi
{"title":"Insight into the Adsorption Behavior of Carbon Nanoparticles Derived from Coffee Skin Waste for Remediating Water Contaminated with Pharmaceutical Ingredients","authors":"M. Salih, B. Abdulkhair, Mansour Alotaibi","doi":"10.3390/chemistry5030128","DOIUrl":"https://doi.org/10.3390/chemistry5030128","url":null,"abstract":"Coffee skins, a cheap, agricultural waste, were carbonized in a tubular furnace under a nitrogen stream and then ball milled to fabricate coffee skin-carbon-nanoparticles (CCNPs). SEM showed 35.6–41.6 nm particle size. The 26.64 and 43.16 peaks in the XRD indicated a cubic graphite lattice. The FT-IR broadband revealed a 2500–3500 cm−1 peak, suggesting an acidic O-H group. CCNPs possessed a type-H3-loop in the N2-adsorption-desorption analysis, with a surface of 105.638 m2 g−1. Thereafter, CCNPs were tested for ciprofloxacin (CPXN) adsorption, which reached equilibrium in 90 min. CCNPs captured 142.6 mg g−1 from 100 mg L−1 CPXN, and the 5:12 sorbent mass-to-solution volume ratio was suitable for treating up to 75 mg L−1 contamination. The qt dropped from 142.6 to 114.3 and 79.2 mg g−1 as the temperature rose from 20 °C to 35 °C and 50 °C, respectively, indicating exothermic adsorption. CPXN removal efficiency decreased below pH 5.0 and above pH 8.0. Kinetically, CPXN adsorption fits the second-order model and is controlled by the liquid-film mechanism, indicating its preference for the CCNPs’ surface. The adsorption agreement with the liquid-film and Freundlich models implied the ease of CPXN penetration into the CCNP inner shells and the multilayered accumulation of CPXN on the CCNPs’ surface. The negative ∆H° and ∆G° revealed the exothermic nature and spontaneity of CPXN adsorption onto the CCNP. The CCNPs showed an efficiency of 95.8% during four consecutive regeneration-reuse cycles with a relative standard deviation (RSD) of 3.1%, and the lowest efficiency in the fourth cycle was 92.8%.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76937556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Optimization of Enzymatic Synthesis of D-Glucose-Based Surfactants Using Supported Aspergillus niger Lipase as Biocatalyst 负载型黑曲霉脂肪酶合成d -葡萄糖基表面活性剂的优化研究
Precision Chemistry Pub Date : 2023-08-23 DOI: 10.3390/chemistry5030127
Alexis Spalletta, N. Joly, Patrick Martin
{"title":"Optimization of Enzymatic Synthesis of D-Glucose-Based Surfactants Using Supported Aspergillus niger Lipase as Biocatalyst","authors":"Alexis Spalletta, N. Joly, Patrick Martin","doi":"10.3390/chemistry5030127","DOIUrl":"https://doi.org/10.3390/chemistry5030127","url":null,"abstract":"Surfactants are amphiphilic molecules with the ability to modify the surface tension between two surfaces. They can be obtained by various methods, the main one being synthetic, from petroleum-based substrates. Their universal use in a wide range of fields has created a global market and, consequently, ecological, and economic expectations for their production. Biocatalyzed processes, involving enzymes, can address this objective with processes complying with the principles of green chemistry: energy saving, product selectivity, monodispersity, and reduction in the use of solvents, with energy eco-efficiency. For example, fatty-acid carbohydrate esters are biobased surfactants that can be synthesized by lipases. In this work, we were interested in the synthesis of D-glucose lauric ester, which presents interesting properties described in the literature, with Aspergillus niger lipase, rarely described with sugar substrates. We optimized the synthesis for different parameters and reaction media. This lipase appeared to be highly selective for 6-O-lauroyl-D-glucopyranose. However, the addition of DMSO (dimethyl sulfoxide) as a co-solvent displays a duality, increasing yields but leading to a loss of selectivity. In addition, DMSO generates more complex and energy-intensive purification and processing steps. Consequently, a bio-sourced alternative as co-solvent with 2MeTHF3one (2-methyltetrahydrofuran-3-one) is proposed to replace DMSO widely described in the literature.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80761447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations 三(3-硝基戊烷-2,4-迪奥纳托-κ 2o,O ')配合物作为一种新型高能材料:理论与实验考虑
Precision Chemistry Pub Date : 2023-08-18 DOI: 10.3390/chemistry5030126
Danijela S. Kretić, I. Veljković, D. Veljković
{"title":"Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations","authors":"Danijela S. Kretić, I. Veljković, D. Veljković","doi":"10.3390/chemistry5030126","DOIUrl":"https://doi.org/10.3390/chemistry5030126","url":null,"abstract":"Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic potential above the central areas of the molecular surface is related to high sensitivity towards the detonation of high-energy molecules. Coordination compounds offer additional structural features that can be used for the adjustment of the electrostatic potential values and sensitivity towards detonation of this class of HEM compounds. By a careful combination of the transition metal atoms and ligands, it is possible to achieve a fine-tuning of the values of the electrostatic potential on the surface of the chelate complexes. Here we combined Density Functional Theory calculations with experimental data to evaluate the high-energy properties of tris(3-nitropentane-2,4-dionato-κ2 O,O′) (nitro-tris(acetylacetonato)) complexes of Cr(III), Mn(III), Fe(III), and Co(III). Analysis of the Bond Dissociation Energies (BDE) of the C-NO2 bonds and Molecular Electrostatic Potentials (MEP) showed that these compounds may act as HEM molecules. Analysis of IR spectra and initiation of the Co(AcAc-NO2)3 complex in the open flame confirmed that these compounds act as high-energy molecules. The measured heat of combustion for the Co(AcAc-NO2)3 complex was 14,133 J/g, which confirms the high-energy properties of this compound. The results also indicated that the addition of chelate rings may be used as a new tool for controlling the sensitivity towards the detonation of high-energy coordination compounds.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86238847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
DNA Nanotechnology-Empowered Fluorescence Imaging of APE1 Activity DNA纳米技术增强APE1活性的荧光成像
Precision Chemistry Pub Date : 2023-08-17 DOI: 10.3390/chemistry5030124
Hui He, Xiaojun Liu, Yuchen Wu, Lanlin Qi, Jin Huang, Yan Zhou, Jiahao Zeng, Kemin Wang, Xiaoxiao He
{"title":"DNA Nanotechnology-Empowered Fluorescence Imaging of APE1 Activity","authors":"Hui He, Xiaojun Liu, Yuchen Wu, Lanlin Qi, Jin Huang, Yan Zhou, Jiahao Zeng, Kemin Wang, Xiaoxiao He","doi":"10.3390/chemistry5030124","DOIUrl":"https://doi.org/10.3390/chemistry5030124","url":null,"abstract":"Apurinic/apyrimidinic endonuclease 1 (APE1), also known as redox factor-1 (Ref-1), is a multifunctional protein that exists widely in living organisms. It can specifically recognize and cleave the DNA in apurinic/apyrimidinic (AP) sites in the base excision repair (BER) pathway, as well as regulate the expression of genes to activate some transcription factors. The abnormal expression and disruptions in the biological functions of APE1 are linked to a number of diseases, including inflammation, immunodeficiency, and cancer. Hence, it is extremely desired to monitor the activity of APE1, acquiring a thorough understanding of the healing process of damaged DNA and making clinical diagnoses. Thanks to the advent of DNA nanotechnology, some nanodevices are used to image the activity of APE1 with great sensitivity and simplicity. In this review, we will summarize developments in DNA-nanotechnology-empowered fluorescence imaging in recent years for APE1 activity according to different types of DNA probes, which are classified into linear DNA probes, composite DNA nanomaterials, and three-dimensional (3D) DNA nanostructures. We also highlight the future research directions in the field of APE1 activity imaging.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84314730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Ratiometric Fluorescent Probe for pH Measurement over a Wide Range Composed of Three Types of Fluorophores Assembled on a DNA Scaffold 一种用于大范围pH测量的比例荧光探针,由组装在DNA支架上的三种类型的荧光团组成
Precision Chemistry Pub Date : 2023-08-17 DOI: 10.3390/chemistry5030125
Eiji Nakata, Khongorzul Gerelbaatar, Mashal Asif, Hiroaki Konishi, Yuya Shibano, Peng Lin, T. Morii
{"title":"A Ratiometric Fluorescent Probe for pH Measurement over a Wide Range Composed of Three Types of Fluorophores Assembled on a DNA Scaffold","authors":"Eiji Nakata, Khongorzul Gerelbaatar, Mashal Asif, Hiroaki Konishi, Yuya Shibano, Peng Lin, T. Morii","doi":"10.3390/chemistry5030125","DOIUrl":"https://doi.org/10.3390/chemistry5030125","url":null,"abstract":"The desirable properties of the sophisticated fluorescent pH probe are ratiometric detection properties and a wide detection range. In this study, three types of fluorophores with different fluorescence properties were assembled on a DNA origami nanostructure. DNA nanostructure has the advantage of being a scaffold that can assemble different types of fluorophores with control over their number and position. The defined number of three different fluorophores, i.e., pH-sensitive fluorescein (CF) and Oregon Green (OG), and pH-insensitive tetramethylrhodamine (CR), assembled on the DNA scaffold provided a ratiometric fluorescent pH probe with a wide pH detection range that could cover the variation of intracellular pH.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80592926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Porous Natural Diamond with Embedded Metal (Pt0.50–Co0.50) 含嵌金属的多孔天然金刚石(Pt0.50-Co0.50)
Precision Chemistry Pub Date : 2023-08-14 DOI: 10.3390/chemistry5030123
E. Filatov, A. Chepurov, V. Sonin, A. Zadesenets, S. Gromilov, E. Zhimulev
{"title":"Porous Natural Diamond with Embedded Metal (Pt0.50–Co0.50)","authors":"E. Filatov, A. Chepurov, V. Sonin, A. Zadesenets, S. Gromilov, E. Zhimulev","doi":"10.3390/chemistry5030123","DOIUrl":"https://doi.org/10.3390/chemistry5030123","url":null,"abstract":"Natural diamond crystals with a highly porous surface were used as substrates for synthesizing single-phase bimetallic Pt–Co nanoparticles at temperatures of 500 °C and 800 °C. The metal nanoparticles inside the pores were determined to take the form of single-phase Pt0.50Co0.50 solid solutions with different degrees of superstructure ordering. A detailed characterization of both nanoalloys revealed a tetragonal symmetry with a space group, P4/mmm. For the sample obtained at 500 °C, the lattice parameters were a = 2.673(2), c = 3.735(3) Å, and c/a = 1.397(1); for the samples obtained at 800 °C, the parameters were—a = 2.688(2), c = 3.697(3) Å, and c/a = 1.375(1). Within the experimental parameters, no significant chemical interaction of the diamond with the Pt–Co particles was identified. The results demonstrate a strong anchoring effect of the metallic material within the etching pores. The successful synthesis of bimetallic Pt–Co particles embedded inside the caverns can facilitate a study of their magnetic properties. The presence of Pt–Co in specific diamond compositions can also be used for marking diamond crystals as a means for their subtle identification, as well as confirming the possibility of capturing significant amounts of metal along with diamonds during their dissolution in the deep Earth.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77524419","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent Advances in Dynamic DNA Nanodevice 动态DNA纳米器件研究进展
Precision Chemistry Pub Date : 2023-08-10 DOI: 10.3390/chemistry5030122
Qin Fan, Linzi Yang, J. Chao
{"title":"Recent Advances in Dynamic DNA Nanodevice","authors":"Qin Fan, Linzi Yang, J. Chao","doi":"10.3390/chemistry5030122","DOIUrl":"https://doi.org/10.3390/chemistry5030122","url":null,"abstract":"DNA nanotechnology has been widely used to fabricate precise nanometer-scale machines. In particular, dynamic DNA nanodevices have demonstrated their ability to mimic molecular motions and fluctuations in bion-anomic systems. The elaborately designed DNA nanomachines can conduct a variety of motions and functions with the input of specific commands. A dynamic DNA nanodevice with excellent rigidity and unprecedented processability allows for structural transformation or predictable behavior, showing great potential in tackling single-molecule sensing, drug delivery, molecular systems, and so on. Here, we first briefly introduce the development history of DNA nanotechnology. The driving energy of dynamic DNA nanomachines is also discussed with representative examples. The motor pattern of DNA nanomachines is classified into four parts including translational motion, shear motion, 360° rotation, and complex motion. This review aims to provide an overview of the latest reports on the dynamic DNA nanomachine and give a perspective on their future opportunities.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82748179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
E2/SN2 Selectivity Driven by Reaction Dynamics. Insight into Halogen Bonding 反应动力学驱动的E2/SN2选择性。卤素键合洞察
Precision Chemistry Pub Date : 2023-08-10 DOI: 10.1021/prechem.3c00053
Siwei Zhao, Hongyi Wang, Gang Fu, Wenqing Zhen, Meiling Liu, Li Yang* and Jiaxu Zhang*, 
{"title":"E2/SN2 Selectivity Driven by Reaction Dynamics. Insight into Halogen Bonding","authors":"Siwei Zhao,&nbsp;Hongyi Wang,&nbsp;Gang Fu,&nbsp;Wenqing Zhen,&nbsp;Meiling Liu,&nbsp;Li Yang* and Jiaxu Zhang*,&nbsp;","doi":"10.1021/prechem.3c00053","DOIUrl":"10.1021/prechem.3c00053","url":null,"abstract":"<p >Ubiquitous competition of stereospecific E2 elimination versus S<sub>N</sub>2 substitution is of central importance in chemical synthesis. Herein, we uncover how the nature of the leaving group affects the intrinsic competing dynamics that remains largely unknown as opposed to its role in reactivity. Results are presented for a prototype case of fluoride anion reacting with ethyl chloride, compared to reacting with ethyl iodide. Chemical dynamics simulations reproduce scattering signatures observed in experiments and reveal that the direct stripping/rebound mechanisms characterize the E2/S<sub>N</sub>2 reactions, in line with their dynamic fingerprints identified. Quite similar structures and energetics are found for the Cl<sup>–</sup> and I<sup>–</sup> leaving halides, whereas the competing dynamics show markedly distinct features. A halogen-bonding attraction is found to be crucial that modifies the interaction potential in the entrance channel and essentially tunes the underlying atomistic behaviors causing a mechanistic shift. This work highlights the dynamical effects induced by a leaving group on the proceedings of base-induced elimination and nucleophilic substitution, providing a unique insight into the reaction selectivity for complex chemical networks and environments.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/prechem.3c00053","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46780574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
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