Journal of Physical Chemistry and Functional Materials

Yazarlar: Lana AHMED, Rebaz OMER

Konular:Fizik, Uygulamalı

Anahtar Kelimeler:Dopamine,Band gap energy,DFT,Hartree-Fock Theory

Özet: 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.

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