A Theoretical Study on Dopamine: Geometry, energies and NMR

الموضوعات : Journal of Physical & Theoretical Chemistry

Maryam Mehdizadeh Barforushi ¹ , Karim Zare ²

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تاريخ الإرسال : 20 الإثنين , ذو القعدة, 1435 تاريخ التأكيد : 20 الإثنين , ذو القعدة, 1435 تاريخ الإصدار : 04 الثلاثاء , رمضان, 1435

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.