Nano Theoretical Study of NMR Shielding Tensors on Ginger Plant

Document Type : Research Paper




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).