Nano Theoretical Study of NMR Shielding Tensors on Ginger Plant

nano theoretical study of nmr shielding tensors on ginger plant

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 toc...

DFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives

Emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (PARS), a major class of persistent organicpollutants. For this purpose the present study reports an investigation of the electronic structure of Pyrene byuse of different chemical models We also made a comparison between different chemica...

Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline

The physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of threesolvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energyinteraction between...

dft study of nmr shielding tensors and thermodynamic properties on pyrene and its derivatives

emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (pars), a major class of persistent organicpollutants. for this purpose the present study reports an investigation of the electronic structure of pyrene byuse of different chemical models we also made a comparison between different chemica...

A converse approach to the calculation of NMR shielding tensors

T. Thonhauser, 2, ∗ D. Ceresoli, Arash A. Mostofi, † Nicola Marzari, David Vanderbilt, and R. Resta Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA. Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA. Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA. Dipartimento di Fisica Te...

NMR Chemical Shielding Tensors in Peptides in the Solid State