NMR and NBO Calculation of Broccoli Calm: Nano Physical Parameter Study
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
M. Monajjemi
1
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M. Ahmadianarog
2
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)
کلید واژه: Broccoli, Isothiocyanates, Sulforaphane, Cruciferous vegetables, Physical parameter, NMR, Natural Bond Orbital (NBO),
چکیده مقاله :
Sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables. it is an antioxidantand 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 insolforaphane 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 usingHF method with 6-31G,6-31G* and 6-31+G basis set and B3LYP , BLYP and B3PW9 I methodswith 6-31G basis set. The CIAO magnetic shielding for studied molecules was obtained by usingGauss view program. Chemical shift curve was drawn for all of the atoms in each molecular.
