Abstract

Samira Bagheri*, Alireza Ziglari

DOI : http://dx.doi.org/10.13005/ojc/310228

In this work, the B23N23 nano-cone has been investigated using the DFT exchange-correlation functional of theory by electron paramagnetic resonance of EPR2 and EPR3 basis sets. The results of ab initio and QM/MM calculations of  NMR chemical shift values of σ_iso, σ_aniso, Δσ, δ and η parameters of   with GIAO and CSGT approximations of B23N23 have been obtained. The relative energies have been compared between EPR2 and EPR3 methods. Also, Atoms charge transfers have considered to full alternation B and N atoms in B23N23 nano-cone. The stability of B23N23 was confirmed in a theoretical work based on a combination of density functional theory and the temperature effect on stability have been studied. The results, obtained of EPR2 and EPR3 levels with both of approximation were excellent in agreement.

chemical shift; Boron nitride; nano-cone; ab initio calculations; QM/MM

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