Molecular docking, spectroscopic studies and simulation of the dopamine molecule by the DFT and MP2 methods

Ouafy, H.; Aamor, M.; Amini, L.; Oubenali, M.; Mbarki, M.; Haimouti, A.; Ouafy, T.

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Current Chemistry Letters

ISSN 1927-730x (Online) - ISSN 1927-7296 (Print) Quarterly Publication Volume 11 Issue 3 pp. 291-298 , 2022

Molecular docking, spectroscopic studies and simulation of the dopamine molecule by the DFT and MP2 methods Pages 291-298 Download PDF

Authors: Hayat EL Ouafy, Mouna Aamor, Latifa Amini, Mustapha Oubenali, Mohamed Mbarki, Aziz EL Haimouti, Tarik EL Ouafy

DOI: 10.5267/j.ccl.2022.3.005

Keywords: Dopamine, DFT, MP2, RMN, Chemical Descriptor

Abstract: The FTIR and Raman spectra of dopamine were also recorded in the spectral region 20 - 4000 cm^-1 and 400 - 4000 cm^-1 respectively. The optimized molecular geometry and fundamental vibration frequencies are interpreted using structural optimizations based on the DFT method. The B3LYP / 6-311G (d, p) was used to determine the calculations of the chemical descriptor. The dopamine (DA) molecule can acquire a maximum charge of 0.513 eV from its environment. To understand the molecular interactions of Dopamine, the MEP is a crucial tool. Nonlinear optical descriptors (NLO) and the lengths, bond angles are also determined by DFT and MP2 methods. The DFT method was used to determine the chemical shifts of ¹H and ¹³C of the product. These constants have been calculated by employing the GIAO (Gauge-Including-Atomic-Orbit), CSGT (Continuous Set of Gauge Transformations) and IGAIM (Individual Gauges for Atoms In Molecules) methods at the B3LYP/6-311G (d, p). The comparison of the theoretical chemical shifts with the experimental ones shows that the CSGT method is the best.

How to cite this paper

 Ouafy, H., Aamor, M., Amini, L., Oubenali, M., Mbarki, M., Haimouti, A & Ouafy, T. (2022). Molecular docking, spectroscopic studies and simulation of the dopamine molecule by the DFT and MP2 methods.Current Chemistry Letters, 11(3), 291-298.

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