A Theoretical Study on Dopamine: Geometry, energies and NMR
الموضوعات : Journal of Physical & Theoretical Chemistry
Maryam Mehdizadeh Barforushi
1
(-)
Karim Zare
2
(-)
الکلمات المفتاحية: Dopamine, NMR, Theoretical,
ملخص المقالة :
The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we usedGaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.
