Abstract
In this study, adsorption of 1-butyl-4-methylpyridinium bromide (BMPB) on the B12N12 nano-cage have been investigated by density functional theory (DFT) at 298.15 K. Provided data clearly indicate that the adsorption behavior of this ionic liquid on B12N12 nano-cage is electrostatic in nature with an energy of −0.283 eV. Furthermore, the value of dipole moment in B12N12 fullerene interacting with ionic liquid 1-butyl-4 methylpyridinium bromide was increased from zero to 13.64 Debye, while the dipole moment value in BMPB is 9.68 Debye. Thereupon, it is simulated to calculate the geometric optimized structure, electronic properties, nuclear quadrupole resonance (NQR), nuclear magnetic resonance (NMR) studies and the natural bond orbital (NBO) analysis are conducted separately for both B12N12-BMPB and BMPB. The sensitivity of B12N12 nano-cage to BMPB was investigated and the calculated data indicate that this nano-cage is sensitive to the presence of this ionic liquid.
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