Encapsulation of B6 Vitamin by Boron Nitride Nanotube using DFT Calculation

In this research, the interaction of boron nitride (6,6) nanotubes with a length of 8 nm with vitamin B6 (pyridoxal phosphate) was theoretically investigated and the effects of electron destabilization, dipole-dipole interactions and steric repulsions on the structural and electronic properties and The reactivity of vitamin B6 (pyridoxal phosphate) in the presence of single-wall boron nitride (6.6) nanotubes with a length of 8 angstroms was studied using density functional theory quantum mechanical calculations at the B3LYP computational theoretical level and G* 31-6 basis series. . In order to determine the electrical conductivity and chemical behavior of boron nitride nanotubes in reaction with vitamin B6, electron energies, dipole moments, energy gap of homo-lomo molecular orbitals, chemical hardness (η), electron chemical potential (μ) And Mulliken's electronegativity (χ) and adsorption energy (EAd) were investigated in the gas and solvent phases. The results showed that the adsorption energy in the gas and solvent phases is -12.962 and -7.895 kcal/mol, respectively, which shows that the adsorption reaction is feasible in both phases in terms of energy. In the gaseous phase, the energy gap in the encapsulated vitamin B6-boron nitride nanotube mixture (3.517 Eg= electron volts) has decreased compared to the energy gap in the vitamin B6 molecule alone (4.561 Eg= electron volts). In the vitamin B6-boron nitride nanotube encapsulated mixture, with the reduction of the Eg energy gap, the hardness parameter has decreased, the softness parameter has also decreased, and the electronegativity and electrophilicity values ​​have increased.