Thermo neutral S_N2 reaction within pristine and stone–wales defective BNNTs and CNTs

Abstract

The density functional theory (DFT) calculations have been performed to understand the effect of confinement on the Cl^– exchange bimolecular nucleophilic substitution (S_N2) reaction inside pristine and Stone–Wales (SW) defective boron nitride nanotubes (BNNTs). Results have also been compared with that of the same reaction inside the carbon nanotubes (CNTs). The kinetics of thermo neutral S_N2 reaction is significantly influenced by the inner phase (concave-face) of the tubes. This evidence clearly reinforces that inner phase can act as a nanoreactor in accordance with the previous reports. It is also possible to note that the polarizabilities of BNNTs (CNTs) and being associated inside dielectric medium (solid solvation) influence the energetics of the reaction. Furthermore, the enhancement in the central energy barrier of the (S_N2) reaction arises due to the nuclophile stabilization in the nanotube confinement through the noncovalent interactions. Comparison of results obtained from tubes of various sizes highlight that structural confinement significantly affects the energetics of reaction in addition to the effect of solid solvation.