a theoretical study on dopamine: geometry, energies and nmr
نویسندگان
چکیده
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.
منابع مشابه
A Theoretical Study on Dopamine: Geometry, energies and NMR
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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عنوان ژورنال:
journal of physical & theoretical chemistryISSN
دوره 11
شماره 2 2014
کلمات کلیدی
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