Quantum chemical design of the novel tetraoxa[8]circulene-based polymeric materials

Authors

  • G. V. Baryshnikov Bogdan Khmelnitsky Cherkasy National University
  • N. N. Karaush Bogdan Khmelnitsky Cherkasy National University
  • V. A. Minaeva Bogdan Khmelnitsky Cherkasy National University
  • B. F. Minaev Bogdan Khmelnitsky Cherkasy National University

DOI:

https://doi.org/10.15407/hftp06.03.305

Keywords:

density functional theory, tetraoxa[8]circulene, polymer, electron-hole conductivity, reorganization energy, nanopores, complexation

Abstract

On the basis of the density functional theory calculations novel tetraoxa[8]circulene-based polymeric materials have been designed with the usage of the periodic boundary conditions for the infinite structures. Quantum chemical study of the electronic spectra and structure for the studied compounds demonstrates that these species are characterized by a strong visible light absorption which is not typical for the initial tetraoxa[8]circulene monomer. By implementation of the electron-hole conductivity concept it has been demonstrated that the materials studied are characterized by the high charge carriers mobility (electrons and holes), i.e. the designed organic materials represent promising ambipolar semiconducting properties. The studied tetraoxa[8]circulene-based polymeric materials possess a capability to selective complexation with the alkali and alkaline earth metal ions. This fact opens up new possibilities to apply the designed species as biomimetic nanopores.

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(1)
Baryshnikov, G. V.; Karaush, N. N.; Minaeva, V. A.; Minaev, B. F. Quantum Chemical Design of the Novel tetraoxa[8]circulene-Based Polymeric Materials. Him. Fiz. Tehnol. Poverhni 2017, 6, 305-317.

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Vol. 6 No. 3 (2015): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni

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