Nano Theoretical Study of NMR Shielding Tensors on Ginger Plant

In this research, the Magnetite nanoparticles (Fe304) were prepared by coprecipitation of Fe- and Ginger is a well known spice and flavoring agent which has also been used in traditional medicine in many countries. Ginger contains essential oils including gingerol and zingiberene. It also contains pungent principles such as zingerone, and shogaol. In the paper six theoretical methods were used to calculation of physical parameters for gingerol and zingiberene. Used to Gaussian 98, NMR and NBO calculations by using HP method with 6-31G, 6-31G* and 6-31+G basis set and B3LYP, BLYP and B3PW91 methods with 6-31G basis set. Chemical shift was drown curve for all of the atoms in each molecule. The thermochemical parameters including Thermal Energy(AE), Atomic charges, Chemical Shift Anisotropy(8), Asymmetry parameter(1), Chemical Shift anisotropy(Ao), Dipole orientation, Isotropic, anisotropic and NMR determinant for gingerol and zingiberene. Also the natural bond orbital (NBO) analysis has been performed which seem edquite informative to show some important atomic and structural features. Also we obtained Shielding value for the each atom with GaussView program (GIA0 Magnetic shielding).