Abstract
Adsorption of nitrogen dioxide in three different configurations on the exterior surface of C30B15N15 is studied using density functional theory calculations. To this end, we optimized the structures of raw C30B15N15 and nine NO2–C30B15N15 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 C30B15N15. Natural atomic charges based on natural population analysis (NPA) were used to justify the changes in CSI values after gas sorption.
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