Thermodynamic and NMR studies of new kind of hetero atom nanotubes using by Electron Paramagnetic Resonance EPR

Boron nitride (BN) is a structural similar to different crystals of carbon, having B–N bonds instead of C–C bonds in BN nanotubes [1-5] .In this work, the B9N9 nanocone has been investigated using the B3LYP exchange-correlationfunctional of theory by electron paramagnetic resonance of EPR and EPR2 basis sets. The results of ab initio calculations of NMR chemical shift values of iso, aniso, , and parameters of with GIAO approximation [6,7] of B9N9 have been obtained. It has been shown that the behavior ofchemical shift tensor components (isotropic and anisotropic ) depending on the Geometry coordinates ofBN nanocone. By given data on N8 , we will be able to obtain deeper insight of induced effects of bonding by comparing the calculations Also, Atoms charge transfer have considered to full alternation B and N atoms in B9N9 nanocone.The direct interactions between indicated atoms have shown that B7 at ring has the most charge distribution. The relative energies have been compared to EPR and EPR2 methods. The EPR and EPR2 results of NMR play an important role in different areas of chemistry and biochemistry. The stability of B9N9 was confirmed in a theoretical work based on a combination of density functional theory. The results, especially with EPR2 are in excellent agreement with experimental values

کلیدواژه ها:

ab initio calculations ، chemical shift ، Boron nitride ، nanocone