Shefali Baweja, Amit Lochab, Shalini Baxi, Reena Saxena
{"title":"电化学传感应用中铊与功能化多壁碳纳米管相互作用的计算研究","authors":"Shefali Baweja, Amit Lochab, Shalini Baxi, Reena Saxena","doi":"10.1515/pac-2023-1139","DOIUrl":null,"url":null,"abstract":"Thallium (Tl) is a heavy toxic element which can cause several health issues. WHO and EPA have set a maximum permissible limit for thallium in drinking water above which it is hazardous, so its determination in our environment becomes crucial. Multi-walled carbon nanotubes (MWCNTs) are preferred for use in thallium sensing due to their large surface area and high conductivity, which allow them to be readily functionalized to selective groups. Previous experimental results showed that Tl selectively interacted with the MWCNTs functionalized with 3-amino-1,2,4-triazole-5-thiol (T-MWCNTs) with a limit of detection of 1.29 μg L<jats:sup>−1</jats:sup> and linear range 10–100 μg L<jats:sup>−1</jats:sup> by using voltammetry under optimized conditions. In actual water samples, the electrochemical sensor fabricated with the above-mentioned functionalized MWCNTs nanocomposite demonstrated high reproducibility and recovery. Molecular recognition and the outcomes of chemical and biological processes are shaped by non-covalent interactions among molecules. It is essential to investigate how these interactions impact binding preferences to enhance our understanding of these events. Here, we examine the structures of complexes of Tl and T-MWCNTs using quantum chemical calculations. Our results show that the most favourable complex of Tl-T-MWCNTs involve strong interaction of Tl with the nitrogen lone pair and additional stabilising interaction provided by the oxygen lone pair of amide linkage of T-MWCNTs. Moreover, we observed that the thiol group within T-MWCNTs readily undergoes deprotonation due to its acidic nature. Non-covalent interactions among molecules influence chemical and biological processes and molecular recognition. To improve our knowledge of these events, it is important to explore the ways in which these interactions affect binding preferences The negative value of adsorption energy (−1.53 eV) of this structure suggested that the interaction process between Tl and T-MWCNTs is spontaneous.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational investigation of thallium interactions with functionalized multi-walled carbon nanotubes for electrochemical sensing applications\",\"authors\":\"Shefali Baweja, Amit Lochab, Shalini Baxi, Reena Saxena\",\"doi\":\"10.1515/pac-2023-1139\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Thallium (Tl) is a heavy toxic element which can cause several health issues. WHO and EPA have set a maximum permissible limit for thallium in drinking water above which it is hazardous, so its determination in our environment becomes crucial. Multi-walled carbon nanotubes (MWCNTs) are preferred for use in thallium sensing due to their large surface area and high conductivity, which allow them to be readily functionalized to selective groups. Previous experimental results showed that Tl selectively interacted with the MWCNTs functionalized with 3-amino-1,2,4-triazole-5-thiol (T-MWCNTs) with a limit of detection of 1.29 μg L<jats:sup>−1</jats:sup> and linear range 10–100 μg L<jats:sup>−1</jats:sup> by using voltammetry under optimized conditions. In actual water samples, the electrochemical sensor fabricated with the above-mentioned functionalized MWCNTs nanocomposite demonstrated high reproducibility and recovery. Molecular recognition and the outcomes of chemical and biological processes are shaped by non-covalent interactions among molecules. It is essential to investigate how these interactions impact binding preferences to enhance our understanding of these events. Here, we examine the structures of complexes of Tl and T-MWCNTs using quantum chemical calculations. Our results show that the most favourable complex of Tl-T-MWCNTs involve strong interaction of Tl with the nitrogen lone pair and additional stabilising interaction provided by the oxygen lone pair of amide linkage of T-MWCNTs. Moreover, we observed that the thiol group within T-MWCNTs readily undergoes deprotonation due to its acidic nature. Non-covalent interactions among molecules influence chemical and biological processes and molecular recognition. To improve our knowledge of these events, it is important to explore the ways in which these interactions affect binding preferences The negative value of adsorption energy (−1.53 eV) of this structure suggested that the interaction process between Tl and T-MWCNTs is spontaneous.\",\"PeriodicalId\":20911,\"journal\":{\"name\":\"Pure and Applied Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-02-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Pure and Applied Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1515/pac-2023-1139\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Pure and Applied Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1515/pac-2023-1139","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Computational investigation of thallium interactions with functionalized multi-walled carbon nanotubes for electrochemical sensing applications
Thallium (Tl) is a heavy toxic element which can cause several health issues. WHO and EPA have set a maximum permissible limit for thallium in drinking water above which it is hazardous, so its determination in our environment becomes crucial. Multi-walled carbon nanotubes (MWCNTs) are preferred for use in thallium sensing due to their large surface area and high conductivity, which allow them to be readily functionalized to selective groups. Previous experimental results showed that Tl selectively interacted with the MWCNTs functionalized with 3-amino-1,2,4-triazole-5-thiol (T-MWCNTs) with a limit of detection of 1.29 μg L−1 and linear range 10–100 μg L−1 by using voltammetry under optimized conditions. In actual water samples, the electrochemical sensor fabricated with the above-mentioned functionalized MWCNTs nanocomposite demonstrated high reproducibility and recovery. Molecular recognition and the outcomes of chemical and biological processes are shaped by non-covalent interactions among molecules. It is essential to investigate how these interactions impact binding preferences to enhance our understanding of these events. Here, we examine the structures of complexes of Tl and T-MWCNTs using quantum chemical calculations. Our results show that the most favourable complex of Tl-T-MWCNTs involve strong interaction of Tl with the nitrogen lone pair and additional stabilising interaction provided by the oxygen lone pair of amide linkage of T-MWCNTs. Moreover, we observed that the thiol group within T-MWCNTs readily undergoes deprotonation due to its acidic nature. Non-covalent interactions among molecules influence chemical and biological processes and molecular recognition. To improve our knowledge of these events, it is important to explore the ways in which these interactions affect binding preferences The negative value of adsorption energy (−1.53 eV) of this structure suggested that the interaction process between Tl and T-MWCNTs is spontaneous.
期刊介绍:
Pure and Applied Chemistry is the official monthly Journal of IUPAC, with responsibility for publishing works arising from those international scientific events and projects that are sponsored and undertaken by the Union. The policy is to publish highly topical and credible works at the forefront of all aspects of pure and applied chemistry, and the attendant goal is to promote widespread acceptance of the Journal as an authoritative and indispensable holding in academic and institutional libraries.