DFT and TD-DFT investigation of calix[4]arene interactions with TFSI- ion

B Gassoumi; H Ghalla; R Ben Chaabane

doi:10.1016/j.heliyon.2019.e02822

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI^- ion

Heliyon. 2019 Nov 27;5(11):e02822. doi: 10.1016/j.heliyon.2019.e02822. eCollection 2019 Nov.

Authors

B Gassoumi^{1

2}, H Ghalla³, R Ben Chaabane¹

Affiliations

¹ Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir, Avenue of Environnment, 5000, Monastir, Tunisia.
² Institute of Light and Matter, UMR5306 University of Lyon 1-CNRS, University of Lyon, 69622, Villeurbanne cedex, France.
³ University of Monastir, Quantum Physics Laboratory, Faculty of Science, Monastir, 5079, Tunisia.

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 Q_NBO 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.

Keywords: Electronic proprieties; Gap energy; Materials chemistry; Non covalent interactions; TD-DFT; TFSI- ion.