Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09.

Year 2020, Volume: 3 Issue: 2, 48 - 58, 06.12.2020

Lana Ahmed , Rebaz Omer

Abstract

Dopamine has many important biological functions. In this article dopamine has been studied theoretically. We used Gaussian 09 software program with the B3LYP method at a 6-31G* basis set to optimize the geometrical structure of the dopamine molecule. Population analysis and UV-Vis absorption were registered and analyzed. The resulting natural bond orbital population analysis was observed in terms of charge density of the atoms and occupied valence shell orbitals by electrons with the energy of the occupation. Natural Bond Orbital Analysis which was searching for the Lewis and non-Lewis structure of the atoms in a molecular. The Natural hybrid orbitals Analysis showed geometrical direction and the geometrical optimization of the title molecule. The Fukui functions have been reported to calculate bonding and antibonding with the strong stabilization of the atoms in a molecule. The convergence state for dopamine was recorded at excited 30 (n=30). Additionally, we applied and presented the solvation model effect on UV-Vis spectra. Six solvents (acetonitrile, chloroform, cyclohexane, dichloro-ethane, diethyl ether, and toluene)

Keywords

Dopamine, DFT method, Population analysis, UV-Vis, Solvation model

References

• 1. M. Mehdizadeh Barforushi and K. Zare, A Theoretical Study on Dopamine: Geometry, energies and NMR. Journal of Physical & Theoretical Chemistry, 2014. 11(2): p. 57-61.
• 2. L. Ahmed, R. OMER, and H. Kebiroglu, A theoretical study on Dopamine molecule. Journal of Physical Chemistry and Functional Materials, 2020. 2(2): p. 66-72.