{"title":"吡咯- n -羧酸(n= 1,2,3)的锂功能化","authors":"N. Ghasemi, M. Mirzaei","doi":"10.33945/SAMI/CHEMM.2019.6.5","DOIUrl":null,"url":null,"abstract":"Received: 03 February 2019 Received in revised: 08 March 2019 Accepted: 09 May 2019 Available online: 29 July 2019 DOI: 10.33945/SAMI/CHEMM.2019.6.5 Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated based on the quantum chemical density functional theory (DFT) calculations. To this aim, molecular and atomic scales parameters have been obtained for the optimized structures of original and Li/Li+ functionalized complex models of PnCA. The results have indicated that the structural shapes and the O8 dominant atom properties are similar to P1CA and P3CA models but different from P2CA model. Moreover, the adsorption energies have indicated that the P3CA model could be considered as the best choice for both of Li and Li+ functionalization processes. The orbital distribution patterns and dipole moments have also approved the Li/Li+ functionalization by the PnCA species. As a result, the PnCA species could be suggested as suitable adsorbents of neutral and ionic forms of the Li element.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":3.5000,"publicationDate":"2019-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Lithium–functionalization of Pyrrole–n–carboxylic Acids (n=1, 2, 3)\",\"authors\":\"N. Ghasemi, M. Mirzaei\",\"doi\":\"10.33945/SAMI/CHEMM.2019.6.5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Received: 03 February 2019 Received in revised: 08 March 2019 Accepted: 09 May 2019 Available online: 29 July 2019 DOI: 10.33945/SAMI/CHEMM.2019.6.5 Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated based on the quantum chemical density functional theory (DFT) calculations. To this aim, molecular and atomic scales parameters have been obtained for the optimized structures of original and Li/Li+ functionalized complex models of PnCA. The results have indicated that the structural shapes and the O8 dominant atom properties are similar to P1CA and P3CA models but different from P2CA model. Moreover, the adsorption energies have indicated that the P3CA model could be considered as the best choice for both of Li and Li+ functionalization processes. The orbital distribution patterns and dipole moments have also approved the Li/Li+ functionalization by the PnCA species. As a result, the PnCA species could be suggested as suitable adsorbents of neutral and ionic forms of the Li element.\",\"PeriodicalId\":9896,\"journal\":{\"name\":\"Chemical Methodologies\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.5000,\"publicationDate\":\"2019-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Methodologies\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.33945/SAMI/CHEMM.2019.6.5\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Methodologies","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33945/SAMI/CHEMM.2019.6.5","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 4
摘要
收稿日期:2019年3月8日收稿日期:2019年5月9日在线发布日期:2019年7月29日DOI: 10.33945/SAMI/CHEMM.2019.6.5吡罗- n -羧酸(PnCA;在量子化学密度泛函理论(DFT)计算的基础上,研究了n= 1,2,3)。为此,我们获得了原始和Li/Li+功能化的PnCA复合物模型的优化结构的分子尺度和原子尺度参数。结果表明,O8的结构形状和主导原子性质与P1CA和P3CA模型相似,但与P2CA模型不同。此外,吸附能表明P3CA模型可以被认为是Li和Li+功能化过程的最佳选择。轨道分布模式和偶极矩也证实了PnCA物质的Li/Li+功能化。因此,PnCA可以作为Li元素的中性和离子形式的合适吸附剂。
Lithium–functionalization of Pyrrole–n–carboxylic Acids (n=1, 2, 3)
Received: 03 February 2019 Received in revised: 08 March 2019 Accepted: 09 May 2019 Available online: 29 July 2019 DOI: 10.33945/SAMI/CHEMM.2019.6.5 Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated based on the quantum chemical density functional theory (DFT) calculations. To this aim, molecular and atomic scales parameters have been obtained for the optimized structures of original and Li/Li+ functionalized complex models of PnCA. The results have indicated that the structural shapes and the O8 dominant atom properties are similar to P1CA and P3CA models but different from P2CA model. Moreover, the adsorption energies have indicated that the P3CA model could be considered as the best choice for both of Li and Li+ functionalization processes. The orbital distribution patterns and dipole moments have also approved the Li/Li+ functionalization by the PnCA species. As a result, the PnCA species could be suggested as suitable adsorbents of neutral and ionic forms of the Li element.