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

Abstract

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