Theoretical investigation of encapsulation of the two azomethine derivatives into BN(6,6-8) nanotube: a DFT study

The purpose of this study is a better understanding of the encapsulation and interaction two azomethines (FUR and TIO) into BN nanotube [BNNT(6,6-8)]. The electronic and adsorption properties of the molecules FUR and TIO over the BNNT were theoretically investigated in the solvent water with the B3LYP/6-31G* level of theory. With the non-bonded interaction of two azomethines, the electronic properties of the BN nanotube can be significantly changed. The electronic spectra of the molecules FUR, TIO and complexes FUR/BNNT and TIO/BNNT were calculated by TD-DFT method for the study of adsorption effects. According to the NBO results, the molecules FUR, TIO and BNNT(6,6-8) play as both electron donor and acceptor at the complexes FUR/BNNT and TIO/BNNT. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in the molecules azomethine and BNNT(6,6-8). As a consequence, BNNT(6,6-8) can be considered as a delivery or absorbent system.