- Journal of Physical Chemistry and Functional Materials
- Vol: 2 Issue: 2
- A Theoretical Study on Dopamine Molecule
A Theoretical Study on Dopamine Molecule
Authors : Lana Ahmed, Rebaz Omer
Pages : 66-72
View : 10 | Download : 6
Publication Date : 2019-12-16
Article Type : Other
Abstract :Now-days the computational quantum theory especially Hartree-Fock (HF) and Density functional theory (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