NMR and NBO Calculation of Broccoli Calm: Nano Physical Parameter Study

Document Type : Research Paper




Sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables. it is an antioxidant
and anti-cancer agent, and reduces blood pressure, and also has anti-allergic Effects.
In this article, six theoretical methods have been used for calculation of physical parameters in
solforaphane and several similar compounds. We calculated physical parameters like atomic charges.
energy (AE) , chemical shift anisotropy (5) , asymmetry parameter (T) , chemical shift anisotropy
(An) , dipole moment , isotropic , anisotropic , NMR determinant and distance matrix determinant,
and in this work we used Gaussian 98 at NMR and natural bond orbital( NBO) calculation by using
HF method with 6-31G,6-31G* and 6-31+G basis set and B3LYP , BLYP and B3PW9 I methods
with 6-31G basis set. The CIAO magnetic shielding for studied molecules was obtained by using
Gauss view program. Chemical shift curve was drawn for all of the atoms in each molecular.