DFT and TD-DFT investigation of calix4arene interactions with TFSI− ion

摘要

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 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.