A Theoretical Study on Dopamine: Geometry, energies and NMR

Subject Areas : Journal of Physical & Theoretical Chemistry

Maryam Mehdizadeh Barforushi ¹ (-)
Karim Zare ² (-)

Received: 2014-09-15 Accepted : 2014-09-15 Published : 2014-07-01

Abstract :

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.

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A Theoretical Study on Dopamine: Geometry, energies and NMR