Impact of cyclacene size on their electronically excited singlet states.

Cyclacenes are cyclic analogs of acenes consisting of linearly fused benzene rings rolled into a cylindrical shape. Despite extensive theoretical investigations, their experimental synthesis remains challenging. This study employs the high-level NEVPT2-CASSCF computational method to explore the electronic excitation spectra of [n]-cyclacenes (n = 5-12). Our results reveal an oscillation in electronic properties, with even-n cyclacenes exhibiting strong electronic transitions in the visible range, while odd-n cyclacenes generally lack such features until n = 11. Additionally, the HOMO-LUMO transition in odd-n cyclacenes occurs at higher energies with greater intensity than in even-n counterparts. These findings provide crucial insights into the optical characteristics of cyclacenes and will guide future experimental identification efforts.

• Publication year

  2025

• Venue

  Physical Chemistry, Chemical Physics - PCCP

• Publication date

  2025-11-11

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1039/d5cp02050fPMID 41218095
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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