The methods of optical physics as a mean of the objects' molecular structure identification (on the base of the research of dophamine and adrenaline molecules)

1st International Symposium 'Physics, Engineering and Technologies for Bio-Medicine'

医药卫生;物理学;工业技术

Elkin, M.D.^1 ; Alykova, O.M.^1 ; Smirnov, V.V.^1 ; Stefanova, G.P.^1

Astrakhan State University, Astrakhan, Russia^1

关键词: Ab-initio quantum calculations;    Conformational structures;    Integrated intensities;    Quantum density functional method;    Quartic force constants;    Second order perturbation theory;    Structure identification;    Vibrational excitation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/784/1/012050/pdf
DOI  :  10.1088/1742-6596/784/1/012050

来源: IOP

【 摘 要 】

Structural and dynamic models of dopamine and adrenaline are proposed on the basis of ab initio quantum calculations of the geometric and electronic structure. The parameters of the adiabatic potential are determined, a vibrational states interpretation of the test compound is proposed in this work. The analysis of the molecules conformational structure of the substance is made. A method for calculating the shifts of vibrational excitation frequencies in 1,2,4-threesubstituted of benzole is presented. It is based on second order perturbation theory. A choice of method and basis for calculation of a fundamental vibrations frequencies and intensities of the bands in the IR and Raman spectra is justified. The technique for evaluation of anharmonicity with cubic and quartic force constants is described. The paper presents the results of numerical experiments, geometric parameters of molecules, such as the valence bond lengths and angles between them. We obtain the frequency of the vibrational states and values of their integrated intensities. The interpretation of vibration of conformers is given. The results are in good agreement with experimental values. Proposed frequency can be used to identify the compounds of the vibrational spectra of molecules. The calculation was performed quantum density functional method DFT/B3LYP. It is shown that this method can be used to modeling the geometrical parameters molecular and electronic structure of various substituted of benzole. It allows us to construct the structural-dynamic models of this class of compounds by numerical calculations.