a theoretical study on dopamine: geometry, energies and nmr

Authors

maryam mehdizadeh barforushi

karim zare

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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Journal title:
journal of physical & theoretical chemistry

ISSN

volume 11

issue 2 2014

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