Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials

Кирилл Максимович Шеповалов, Роман Юрьевич Пешков, Энрико Бенасси, Евгений Алексеевич Мостович

Research output: Contribution to journalArticlepeer-review

Abstract

Spiroconjugated hydrocarbons, and in particular spirenes, show unique properties among the numerous π-conjugated materials; they are quite rigid systems, with a subsequently small excitation reorganization energy, and hence are excellent hole transporting materials. Furthermore they show chiroptical properties and an efficient intramolecular through-space charge transport capability, leading to thermally-activated delayed fluorescence. In this work an efficient protocol for computing different properties of spirenes is described and validated. This protocol is then employed to investigate the structural properties, intra- and inter-ring interactions, vibrational and optical spectra of a series of symmetric spirenes, whose properties are compared with the corresponding non-spiroconjugated cyclic hydrocarbons. The effect of oxidation and reduction is analysed in detail.

Original languageEnglish
Pages (from-to)16836-16851
Number of pages16
JournalPhysical Chemistry Chemical Physics
Volume24
Issue number27
DOIs
Publication statusPublished - 13 Jul 2022

OECD FOS+WOS

  • 1.03 PHYSICAL SCIENCES AND ASTRONOMY
  • 1.04 CHEMICAL SCIENCES

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