Nano Theoretical Study of NMR Shielding Tensors on Ginger Plant
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
M. Monajjemi
1
(-)
M. Sheikhi
2
(-)
کلید واژه: Ginger, gingerol, zingiberene, zingerone, shagaol, NBO analysis. Nano physical
, 
, , GIAO,
چکیده مقاله :
In this research, the Magnetite nanoparticles (Fe304) were prepared by coprecipitation of Fe- andGinger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. Ginger contains essential oils including gingerol and zingiberene. It also containspungent principles such as zingerone, and shogaol. In the paper six theoretical methods were used tocalculation of physical parameters for gingerol and zingiberene. Used to Gaussian 98, NMR andNBO calculations by using HP method with 6-31G, 6-31G* and 6-31+G basis set and B3LYP, BLYPand B3PW91 methods with 6-31G basis set. Chemical shift was drown curve for all of the atoms ineach molecule. The thermochemical parameters including Thermal Energy(AE), Atomic charges,Chemical Shift Anisotropy(8), Asymmetry parameter(1), Chemical Shift anisotropy(Ao), Dipoleorientation, Isotropic, anisotropic and NMR determinant for gingerol and zingiberene. Also thenatural bond orbital (NBO) analysis has been performed which seem edquite informative to showsome important atomic and structural features. Also we obtained Shielding value for the each atomwith GaussView program (GIA0 Magnetic shielding).
