DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion
Understanding the interactions of the calix[n]arene molecules with a variety of invited chemicals entities is getting very important. In this context, we have studied a new host-guest such as the interaction of the calix[4]arenes with the bis (trifluoromethylsulfonyl) imide TFSI− ion. The energy gap...
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| Format: | Article |
| Language: | English |
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Elsevier
2019-11-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844019364825 |
| _version_ | 1819071663904391168 |
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| author | B. Gassoumi H. Ghalla R. Ben. Chaabane |
| author_facet | B. Gassoumi H. Ghalla R. Ben. Chaabane |
| author_sort | B. Gassoumi |
| collection | DOAJ |
| description | Understanding the interactions of the calix[n]arene molecules with a variety of invited chemicals entities is getting very important. In this context, we have studied a new host-guest such as the interaction of the calix[4]arenes with the bis (trifluoromethylsulfonyl) imide TFSI− ion. The energy gap has decreased from 3.53 eV to 2.11 eV indicating the reliability of the electrochemical evaluation of HOMO and LUMO energy levels. In a predominant number of cases, we obtain the spatial accumulation of HOMO and LUMO at the interface of phenol groups. Then, according to the QNBO charge distribution of these host-guests interactions, we have demonstrated the direction of charge transfer between the CX[4] molecule and the TFSI− ion. More importantly, the non covalent interactions (NCI) have been investigated that the endo-cavity position of the TFSI-4 is the most stable position between all these host-guests. By using DFT quantum methods, we have identified as a suitable host for TFSI− which can be used in the electronic technology. |
| first_indexed | 2024-12-21T17:25:25Z |
| format | Article |
| id | doaj.art-fda97e2fe1dd4f51aa4d59e291aa674f |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-21T17:25:25Z |
| publishDate | 2019-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-fda97e2fe1dd4f51aa4d59e291aa674f2022-12-21T18:56:04ZengElsevierHeliyon2405-84402019-11-01511e02822DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ionB. Gassoumi0H. Ghalla1R. Ben. Chaabane2Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir, Avenue of Environnment, 5000, Monastir, Tunisia; Institute of Light and Matter, UMR5306 University of Lyon 1-CNRS, University of Lyon, 69622, Villeurbanne cedex, France; Corresponding author.University of Monastir, Quantum Physics Laboratory, Faculty of Science, Monastir, 5079, TunisiaLaboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir, Avenue of Environnment, 5000, Monastir, TunisiaUnderstanding the interactions of the calix[n]arene molecules with a variety of invited chemicals entities is getting very important. In this context, we have studied a new host-guest such as the interaction of the calix[4]arenes with the bis (trifluoromethylsulfonyl) imide TFSI− ion. The energy gap has decreased from 3.53 eV to 2.11 eV indicating the reliability of the electrochemical evaluation of HOMO and LUMO energy levels. In a predominant number of cases, we obtain the spatial accumulation of HOMO and LUMO at the interface of phenol groups. Then, according to the QNBO charge distribution of these host-guests interactions, we have demonstrated the direction of charge transfer between the CX[4] molecule and the TFSI− ion. More importantly, the non covalent interactions (NCI) have been investigated that the endo-cavity position of the TFSI-4 is the most stable position between all these host-guests. By using DFT quantum methods, we have identified as a suitable host for TFSI− which can be used in the electronic technology.http://www.sciencedirect.com/science/article/pii/S2405844019364825Materials chemistryTFSI- ionElectronic proprietiesGap energyTD-DFTNon covalent interactions |
| spellingShingle | B. Gassoumi H. Ghalla R. Ben. Chaabane DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion Heliyon Materials chemistry TFSI- ion Electronic proprieties Gap energy TD-DFT Non covalent interactions |
| title | DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion |
| title_full | DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion |
| title_fullStr | DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion |
| title_full_unstemmed | DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion |
| title_short | DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion |
| title_sort | dft and td dft investigation of calix 4 arene interactions with tfsi ion |
| topic | Materials chemistry TFSI- ion Electronic proprieties Gap energy TD-DFT Non covalent interactions |
| url | http://www.sciencedirect.com/science/article/pii/S2405844019364825 |
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