A Theoretical Study on Dopamine: Geometry, energies and NMR
محورهای موضوعی : Journal of Physical & Theoretical ChemistryMaryam Mehdizadeh Barforushi 1 , Karim Zare 2
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کلید واژه: Dopamine, NMR, Theoretical,
چکیده مقاله :
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.
