Tuning the physicochemical properties of the single-walled boron nitride nanotube by covalent grafting of triazolium-based [MTZ][X1–3] (X1–3 = NTf2−, TfO− and BF4−) ionic liquids in the gas phase and solvent media: A quantum chemical approach

摘要: Abstract Covalent grafting of boron nitride nanotubes (BNNTs) using ionic liquids can effectively adjust their electronic structures, magnetic properties and solubility, leads to the development applications nanotubes. Because localization features BNNT π electron system, empty p orbitals sites be filled by excess electrons, which encourage covalent bonding with an unpaired electron. In present work, physicochemical characteristics (8,0) zigzag functionalized methyl 1,2,4 triazolium [MTZ] [X1–3] (X1–3 = NTf2−, TfO−, BF4−) based (ILs) were explored at M06-2X/6–31 + G(d,p) level theory. Three different functionalized-NTs (NTMTZ-X1–3) found on potential energy surface. Comparison corrected binding energies showed that stability complexes decreases in order NTMTZ-X2 ≈ NTMTZ-X1 > NTMTZ-X3. From solvation Gibbs free energies, it was predicted solubility water increases upon surface functionalization BNNT. A remarkable reduction HOMO-LUMO gap from 7.30 eV 2.91 eV [NTMTZ]+, 3.18, 3.26 4.46 eV NTMTZ−X1–3 complexes, respectively. The density states (DOS) analysis revealed ILs results spin polarization induces spontaneous magnetization. addition, charge transfer values, properties, dipole moment, electrochemical windows (ECW), non-covalent interactions (NCI) index, anodic cathodic also evaluated. formed [BF4]− anion have a wider ECW.