1. DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion
- Author
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B. Gassoumi, H. Ghalla, and R. Ben. Chaabane
- Subjects
Materials chemistry ,TFSI- ion ,Electronic proprieties ,Gap energy ,TD-DFT ,Non covalent interactions ,Science (General) ,Q1-390 ,Social sciences (General) ,H1-99 - Abstract
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.
- Published
- 2019
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