Influence of NO_2 attachment on the nuclear magnetic shielding tensors of N and B nuclei in C_(30)B_(15)N_(15) heterofullerene: A DFT study

摘要

Adsorption of nitrogen dioxide in three different configurations on the exterior surface of C_(30)B_(15)N_(15) is studied using density functional theory calculations. To this end, we optimized the structures of raw C_(30)B_(15)N_(15) and nine NO _2-C_(30)B_(15)N_(15) complexes at the B3LYP/6-31G* level of theory and then calculated chemical shielding (CS) tensors at the GIAO-B3LYP/6-311G~(**) level for the optimized structures. The calculated chemical shielding isotropy (CSI), chemical shielding anisotropy (CSA), and orientation of CS tensors (Euler angles) reveal that the adsorption configurations (nitro, trans-nitrite, and cis-nitrite) have different effects on the electronic structure of C_(30)B _(15)N_(15). Natural atomic charges based on natural population analysis (NPA) were used to justify the changes in CSI values after gas sorption.