Spin-orbit coupling induced intersystem crossing in peroxynitrite

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Authors

Maryna Sukhyna¹

1. The Bohdan Khmelnytsky National University of Cherkasy

Conference / event

26th All-Ukrainian Scientific Conference for Young Scientists "Topical Problems of Natural Sciences and Humanities in the Studies of Young Scientists", May 2024 (Cherkasy, Ukraine)

Poster summary

This work is focused on the study of internal magnetic interactions in the peroxynitrite molecule. Peroxynitrite is a molecule that belongs to the reactive oxygen species, an excessive amount of which in a cell can lead to pathologies. The study of the chemical behavior of the ground state of the molecule is important because of the development of new methods of treating diseases caused by ROS. In order to investigate the internal magnetic interactions, we employed the Td-DFT and CASSCF quantum calculation methods in Orca 5.0.4. The results of the study indicate the presence of a possible T1-So transition, which suggests that the rate of peroxynitrite formation in living organisms is significantly higher than previously thought. This a priori view opens up new possibilities for the finding of treatments for diseases caused by excessive peroxynitrite and explains the strong pathological effects of ROS in their excessive content.

Keywords

Peroxynitrite, Spin-orbit coupling, Intersystem crossing, Reactive oxygen species

Research areas

Chemistry

References

1. Tcyganov EN, Sanseviero E, Marvel D, et al. Peroxynitrite in the tumor microenvironment changes the profile of antigens allowing escape from cancer immunotherapy. Cancer Cell. 2022;40(10):1173-1189.e6.
2. Minaev BF. Intensities of spin‐forbidden transitions in molecular oxygen and selective heavy‐atom effects. International Journal of Quantum Chemistry. 1980;17(2):367-374.
3. Minaev B. “Magnetc Torque in Superoxide Ion is the Main Driving Force of Dioxygen Activation in Aerobic Life.” Biomedical Journal of Scientific & Technical Research. 2021;38(4).
4. Minaev B. F., Panchenko A. A. Spin–catalysis of unsaturated substrates oxidation by cofactor–free mono– and di–oxygenases. How triplet oxygen can overcome spin prohibition. Ukrainian Journal of Medicine, Biology and Sports. 2019;4(6):329–343.

Funding

No data provided

Supplemental files

No data provided

Additional information

Competing interests

No competing interests were disclosed.

Data availability statement

The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.

Creative Commons license

Copyright © 2024 Sukhyna. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.