A Theoretical Study on Dopamine: Geometry, energies and NMR

Abstract

The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gas<br />phase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter<br />(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we used<br />Gaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.