Relationship between the Electric Polarizability and Aromaticity of Metallocene-Containing Macrocycles

Authors

  • Lenara I. Valiulina National Research Tomsk State University, Tomsk, Russia
  • Victor N. Cherepanov National Research Tomsk State University, Tomsk, Russia
  • Rashid R. Valiev National Research Tomsk State University, Tomsk, Russia

DOI:

https://doi.org/10.31489/2959-0663/3-23-10

Keywords:

magnetically induced ring currents, aromaticity, polarizability, hyperpolarizability, metallocenothiaporphyrins, optical properties, metallocenes, electron delocalization

Abstract

Magnetically induced ring currents, aromaticity, as well as polarizability and second hyperpolarizability of the metallocenothiaporphyrins with transition metals of group VIII (Fe, Ru) and isoelectronic cations of group IX (Со+, Rh+) and metallocene-containing annulenes ((C5H5)2М[n = 18–24], where M is Fe, Co+) have been studied computationally at Density Functional level of Theory (DFT). The calculations show that the value of average polarizability of the studied compounds depends on their character of the aromaticity. Aromatic structures are characterized by larger polarizability than their corresponding antiaromatic congeners. The average polarizability of metallocenothiaporphyrins also depends on the magnitude of magnetically induced ring currents, which quantify the degree of electron delocalization. An increase in the number of

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Published

2023-09-29

How to Cite

Valiulina, L. I., Cherepanov, V. N., & Valiev, R. R. (2023). Relationship between the Electric Polarizability and Aromaticity of Metallocene-Containing Macrocycles. EURASIAN JOURNAL OF CHEMISTRY, 28(3 (111). https://doi.org/10.31489/2959-0663/3-23-10

Issue

Vol. 28 No. 3 (111) (2023): Eurasian Journal of Chemistry

Section

QUANTUM CHEMISTRY AND QUANTUM NANOTECHNOLOGIES OF MATERIALS

License

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License (CC BY-NC-ND 4.0) that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.