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 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.