Influence of NO attachment on the nuclear magnetic shielding tensors of N and B nuclei in CBN heterofullerene: a DFT study

Sedghamiz, Elahe; Halfinezhad, Zahra; Shiroudi, Abolfazl; Zahedi, Ehsan
October 2013
Research on Chemical Intermediates;Oct2013, Vol. 39 Issue 8, p3843
Academic Journal
Adsorption of nitrogen dioxide in three different configurations on the exterior surface of CBN is studied using density functional theory calculations. To this end, we optimized the structures of raw CBN and nine NO-CBN 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 CBN. 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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