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M06&B3LYP/3-21G/6-31G/6-31G*/6-311G* density functional theory (DFT) and HF/3-21G/631G/6-31G*/6-311G *ab-initio calculations have performed for the structure and stability of B28N28 nano-cone. In this work, it was calculated the geometrical structure, and stability to predict NMR and thermodynamics parameters. We have found these kinds of nano-cone are useful for capturing of Fe3+ Ion

NMR Shielding Tensors and Thermodynamic Investigation of B28N28 Nano-cone Structure: A molecule for Fe3+Capturing