Аннотация

The 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 reorganisation energy, and hence are excellent hole transporting materials. Furthermore they show chiroptical properties and efficient intramolecular throughspace 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 the corresponding non-spiroconjugated cyclic hydrocarbons. The effect of oxidation and reduction is analysed in details
Язык оригиналаанглийский
Число страниц125
ЖурналPhysical Chemistry Chemical Physics
СостояниеПринято в печать - 2022

Предметные области OECD FOS+WOS

  • 1.03 ФИЗИЧЕСКИЕ НАУКИ И АСТРОНОМИЯ
  • 1.04 ХИМИЧЕСКИЕ НАУКИ

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Подробные сведения о темах исследования «Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials». Вместе они формируют уникальный семантический отпечаток (fingerprint).

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