Investigation of UV-Visible Absorption Quantum Effects Doped of Norepinephrine, Mg+2 Atom by Using DFT Method

The research focused on investigating and optimizing the interaction of the hormone Norepinephrine (Noradrenaline), which acts as a neurotransmitter, with Mg+2 atoms at the molecular level. To do this, we used GaussView 6.0.16 to generate the molecular structure. Then, it employed Gaussian 09: AS64L-G09RevD.01 program to optimize the molecular structures of Norepinephrine using the DFT method and SDD basis set, and the Mg atom doped molecule using the DFT method and LanL2MB basis set. Various quantum mechanical calculations were conducted on the molecule, including Fourier Transform Infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance Spectroscopy (NMR), HOMO-LUMO structure with the energy level diagram, UV-visible absorption, and density of states (DOS). These calculations provide important insights into the behavior and properties of the Norepinephrine-Mg+2 complex at the molecular level.

Keywords:

Norepinephrine, Nuclear Magnetic Resonance spectroscopy Fourier Transform Infrared spectroscopy, UV-visible,

PDF

___

Breton-Provencher V, Drummond GT and Sur M (2021) Locus Coeruleus Norepinephrine in Learned Behavior: Anatomical Modularity and Spatiotemporal Integration in Targets. Front. Neural Circuits 15:638007. doi: 10.3389/fncir.2021.638007
Gümrü, S. , Şahin, C. & Arıcıoğlu, F. (2013). Yeni bir nörotransmitter/nöromodülatör olarak agmatine genel bir bakış . Clinical and Experimental Health Sciences , 3 (5) , 0-0
Durmaz, C. & Şen, E. (2022). Kök Hücrelerde DNA Hasarı ve Onarımı . Tıp Fakültesi Klinikleri Dergisi , 5 (1) , 19-26 .
Schwalfenberg, G. K., & Genuis, S. J. (2017). The Importance of Magnesium in Clinical Healthcare. Scientifica, 2017, 4179326. https://doi.org/10.1155/2017/4179326
Dennington R.D., Keith T.A., Millam J.M., GaussView 6.0. 16, Semichem. Inc., Shawnee Mission KS, 2016.
Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Nakatsuji H., Gaussian09 Revision D. 01, Gaussian Inc.,Wallingford CT, 2009.
Sebastianelli, P, Pereyra, RG. Frontier molecular orbital analysis for determining the equilibrium geometries of atmospheric prenucleation complexes. Int J Quantum Chem. 2020; 120:e26060. https://doi.org/10.1002/qua.26060
Kumer, A. , Sarker, M. N. & Paul, S. (2019). The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method. Turkish Computational and Theoretical Chemistry, 3 (2), 59-68.
Tanış, E. (2022). A study of silicon and germanium-based molecules in terms of solar cell devices performance. Turkish Journal of Chemistry, 46(5), 1607-1619.
Tanış, E. (2022). New optoelectronic material based on biguanide for orange and yellow organic light emitting diode: A combined experimental and theoretical study. Journal of Molecular Liquids, 358, 119161.
Cameron, J. M., et al. (2020). Chapter 10 - Vibrational spectroscopic analysis and quantification of proteins in human blood plasma and serum. Vibrational Spectroscopy in Protein Research. Y. Ozaki, M. Baranska, I. K. Lednev and B. R. Wood, Academic Press: 269-314.
Siesler, H. W. (2016). Vibrational Spectroscopy. Reference Module in Materials Science and Materials Engineering, Elsevier. Tanış, E. (2022). Study of Electronic, Optoelectronic and Photonic Properties of NBB Material in Solvent Environments. Journal of Electronic Materials, 51(9), 4978-4985.
Thambiratnam, K., et al. (2020). Chapter 9 - Application of two-dimensional materials in fiber laser systems. Nano-Optics. S. Thomas, Y. Grohens, G. Vignaud, N. Kalarikkal and J. James, Elsevier: 227-264.
Nerli, S., McShan, A. C., & Sgourakis, N. G. (2018). Chemical shift-based methods in NMR structure determination. Progress in nuclear magnetic resonance spectroscopy, 106-107, 1–25.
Nerli, S., et al. (2018). "Chemical shift-based methods in NMR structure determination." Progress in Nuclear Magnetic Resonance Spectroscopy 106-107: 1-25.
Schmid, F. X. 2001. Biological macromolecules: UV‐visible spectrophotometry. eLS.
Pandey, U.; Srivastava, M.; Singh, R.; Yadav, R. DFT study of conformational and vibrational characteristics of 2-(2-hydroxyphenyl) benzothiazole molecule. Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 2014, 129, 61–73.
Xie, B.; Wang, Q.; Long, X.; Hu, S.; Gao, T. Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation. J. Wuhan Univ. Technol. Sci. Ed. 2020, 35, 501–505.
Magyar, R.; Tretiak, S.; Gao, Y.; Wang, H.-L.; Shreve, A. A joint theoretical and experimental study of phenylene–acetylene molecular wires. Chem. Phys. Lett. 2005, 401, 149–156.