Variation in Structural Chemical Reactivity and Nonlinear Optical (NLO) Properties of C56H16 Nanotube After Endohedral Doping of Superalkali (Na2F) and Superhalogen (BF4): A DFT Study

The carbon nanotube’s (C56H16) stability and drug delivery capacity have already been investigated. The interaction of carbon nanotube C56H16 with superhalogen BF4 and superakali Na2F is studied using density functional theory (DFT), which resulted in the formation of the Na2F-CNT@BF4 endohedral complex. QTAIM analysis is used to calculate the nonbonding interactions (NICS) in Na2F-CNT@BF4 at the bond critical point (BCP). The charge transfer from BF4@CNT to superalkali entity Na2F has been observed, stabilizing Na2F-CNT@BF4. The calculated intensity as well as assignments of infrared spectra of CNT@BF4 and electronic transitions are compared with Na2F-CNT@BF4, which provides CNT’s polarization properties via interactions with Na2F and BF4. The charge transfer from CNT@BF4 to Na2F results in a large dipole moment (7.8969 D) of the complex, implying that its polarizability (588.4983 au) is comparable to that of CNT@BF4; however, the hyperpolarizability (4551.9858 au) of Na2F-CNT@BF4 is much higher than that of BF4@CNT. In this way, we hope that Na2F-CNT@BF4 will pique the interest of researchers interested in expanding the electro-optical applications of Na2F-CNT@BF4.