Computational Study of 4-(2-2,6-bis (2-carbamothionylhydrazone) cyclohexylidene)hydrazinyl)benzoic acid
DOI:
https://doi.org/10.5281/zenodo.16745878Keywords:
Dopamine, DFT, Hatree-Fock, bandgap, Humo-Lumo, spectroscopyAbstract
In this research a comprehensive study of 4-(2-2,6-bis (2-carbamothionylhydrazone) cyclohexylidene) hydrazinyl) benzoic acid was conducted using theoretical first principle. The ligand was chosen due to its crucial importance as hormone for neurotransmitting process in the animal body. Many bases set and functional were used for the optimization of the compound to attain stability and find the suitable energy point for the overall calculations. The theoretical result was then compared with the experimental result to obtain the accuracy of the calculations. Due to the changes in the electronic properties the spectroscopic method was applied. The spectroscopic methods include determination of the bandgap energy, nuclear magnetic resonance (NMR) and infrared spectroscopy (IR) and ultraviolet spectroscopy (UV).
References
. Goldman-Rakic, P.S., E.C. Muly III, and G.V. Williams, D₁ receptors in prefrontal cells and circuits. Brain Research Reviews, 2000.
. Nicola, S.M., D.J. Surmeier, and R.C. Malenka, Dopaminergic modulation of neuronal excitability in the striatum and nucleus accumbens. Annual review of neuroscience, 2000. 23(1): p. 185-215.
Santos-García, D., M. Prieto-Formoso, and R. de la Fuente-Fernández, Levodopa dosage determines adherence to long-acting dopamine agonists in Parkinson's disease. Journal of the neurological sciences, 2012. 318(1-2): p. 90-93.
. Barforushi, M.M., S. Safari, and M. Monajjemi, Nano Biotechnology Study of X-Dopamine Complexes (X= Co2+, Au3+, Pt2+, and Pd2+). Journal of Computational and Theoretical Nanoscience, 2015. 12(10): p. 3058-3065.
. Aliste, M.P., Theoretical study of dopamine. Application of the HSAB principle to the study of drug–receptor interactions. Journal of Molecular Structure: THEOCHEM, 2000. 507(1-3): p. 1-10.
. Fellous, J.-M. and R. Suri, Dopamine, roles of. The handbook of brain theory and neural networks, 2003: p. 361-365.
. Mehdizadeh Barforushi, M. and K. Zare, A Theoretical Study on Dopamine: Geometry, energies and NMR. Journal of Physical & Theoretical Chemistry, 2014. 11(2): p. 57-61.
. Gingrich, J.A. and M.G. Caron, Recent advances in the molecular biology of dopamine receptors. Annual review of neuroscience, 1993. 16(1): p. 299-321.
. Barforushi, M.M., NMR and NBO investigation of Dopamine properties in point view of Brain activities. Oriental Journal of Chemistry, 2014. 30(4): p. 1823- 1840.
. Raghu, P., et al., A novel horseradish peroxidase biosensor towards the detection of dopamine: A voltammetric study. Enzyme and microbial technology, 2014. 57: p. 8-15.
. Sun, W., et al., Poly (methylene blue) functionalized graphene modified carbon ionic liquid electrode for the electrochemical detection of dopamine. Analytica chimica acta, 2012. 751: p. 59-65.
. Yu, D., et al., A novel electrochemical sensor for determination of dopamine based on AuNPs@ SiO2 core-shell imprinted composite. Biosensors and Bioelectronics, 2012. 38(1): p. 270-277.
. Zhai, C., et al., Experimental and theoretical study on the interaction of dopamine hydrochloride with H2O. Journal of Molecular Liquids, 2016. 215: p. 481-485.
. Chen, S., K.Y. Tai, and R.D. Webster, The Effect of the Buffering Capacity of the Supporting Electrolyte on the Electrochemical Oxidation of Dopamine and 4‐ Methylcatechol in Aqueous and Nonaqueous Solvents. Chemistry–An Asian Journal, 2011. 6(6): p. 1492-1499.
. Mamand, D., Determination the band gap energy of poly benzimidazobenzophenanthroline and comparison between HF and DFT for three different basis sets. Journal of Physical Chemistry and Functional Materials. 2(1): p. 31-35.
. Frisch, M.J., J.A. Pople, and J.S. Binkley, Self‐ consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. The Journal of chemical physics, 1984. 80(7): p. 3265-3269.
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