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

Lana Ahmed Rebaz Omer

Abstract

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.

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.
There are 2 citations in total.

Details

Primary Language English
Subjects Metrology, Applied and Industrial Physics
Journal Section Articles
Authors

Lana Ahmed 0000-0003-2181-1972

Rebaz Omer 0000-0002-3774-6071

Publication Date December 6, 2020
Submission Date November 4, 2020
Acceptance Date November 14, 2020
Published in Issue Year 2020 Volume: 3 Issue: 2

Cite

APA Ahmed, L., & Omer, R. (2020). Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09. Journal of Physical Chemistry and Functional Materials, 3(2), 48-58.
AMA Ahmed L, Omer R. Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09. Journal of Physical Chemistry and Functional Materials. December 2020;3(2):48-58.
Chicago Ahmed, Lana, and Rebaz Omer. “Population Analysis and UV-Vis Spectra of Dopamine Molecule Using Gaussian 09”. Journal of Physical Chemistry and Functional Materials 3, no. 2 (December 2020): 48-58.
EndNote Ahmed L, Omer R (December 1, 2020) Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09. Journal of Physical Chemistry and Functional Materials 3 2 48–58.
IEEE L. Ahmed and R. Omer, “Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09”., Journal of Physical Chemistry and Functional Materials, vol. 3, no. 2, pp. 48–58, 2020.
ISNAD Ahmed, Lana - Omer, Rebaz. “Population Analysis and UV-Vis Spectra of Dopamine Molecule Using Gaussian 09”. Journal of Physical Chemistry and Functional Materials 3/2 (December 2020), 48-58.
JAMA Ahmed L, Omer R. Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09. Journal of Physical Chemistry and Functional Materials. 2020;3:48–58.
MLA Ahmed, Lana and Rebaz Omer. “Population Analysis and UV-Vis Spectra of Dopamine Molecule Using Gaussian 09”. Journal of Physical Chemistry and Functional Materials, vol. 3, no. 2, 2020, pp. 48-58.
Vancouver Ahmed L, Omer R. Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09. Journal of Physical Chemistry and Functional Materials. 2020;3(2):48-5.
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