INTERPRETATION OF THE IR SPECTRUM OF TETRAOXOPORPHYRIN DICATION

UDC 543.42+535.34

 

Gladkov Lev L’vovich − DSc (Physics and Mathematics), Associate Professor, Professor, the Department of Physical and Mathematical Foundations of Informatics. Belarusian State Academy of Communications (8/2, Francysk Skaryna str., 220114, Minsk, Republic of Belarus). E-mail: llglad@tut.by

Gladkova Galina Aleksandrovna − PhD (Engineering), Associate Professor, Assistant Professor, the Department of Higher Mathematics. Belarusian Military Academy (220, Nezavisimosti Ave, 220057, Minsk, Republic of Belarus). E-mail: llglad@tut.by

DOI: https://doi.org/ 10.52065/2520-6141-2024-284-6.

Key words: tetraoxoporphyrin dication, IR spectra, normal coordinate calculations, DFT calculations

For citation: Gladkov L. L., Gladkova G. A. Interpretation of the IR Spectrum of tetraoxoporphyrin dication. Proceedings of BSTU, issue 3, Physics and Mathematics. Informatics, 2024, no. 2 (284), pp. 38–42 (In Russian). DOI: 10.52065/2520-6141-2024-284-6.

Abstract

The aim of this work isto analyze the vibrational states of the tetrooxoporphyrin dication and an interpretation of the IR spectrum based on guantum mechanical calculation using the density functional method. The geometric structure, normal vibrations and intensities in the IR spectrum of tetraoxaporphyrin dication were calculated using the density functional method. An interpretation of the IR spectrum of this compound is proposed. It has been shown that the replacement of pyrrole rings with furan ones leads to significant changes in the frequencies and modes of a number of in-plane stretching skeletal vibrations and the out-of-plane vibrations of hydrogen atoms. The CaO bonds are significantly changes in vibrations with calculated frequency values of 927, 963, 1230, 1304, and 1351 cm–1. They have the greatest amplitude in the normal vibration with a frequency of 1230 cm–1. Out-ofplane mode of the hydrogen atoms of furan rings are assigned to the IR band of 819 cm–1, which is more than 100 cm–1 higher than the frequency of a similar vibration of porphine or its metal complexes.

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26.04.2024