A Theoretical Study on Dopamine Molecule

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Journal of Physical Chemistry and Functional Materials
Volume:2 Issue:2
A Theoretical Study on Dopamine Molecule

A Theoretical Study on Dopamine Molecule

Authors : Lana AHMED, Rebaz OMER

Pages : 66-72

View : 15 | Download : 12

Publication Date : 2019-12-16

Article Type : Conference Paper

Abstract :Now-days the computational quantum theory especially Hartree-Fock insert ignore into journalissuearticles values(HF); and Density functional theory insert ignore into journalissuearticles values(DFT); is an important role in physical chemistry. Dopamine is a hormone neurotransmitter, why understanding the stability, reactivity and structure analysis are important. In this study, before calculation quantum mechanical we optimize the energy band gaps using different basis sets for both DFT and HF methods, then we select 6-31G* at DFT method for our dopamine molecule. IR and NMR spectra with some reference are investigated according to this method.
Keywords : Dopamine, Band gap energy, DFT, Hartree Fock Theory

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