Quantum chemical exploration of dimeric forms of polycyclic aromatic hydrocarbons, naphthalene, perylene, and coronene

Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

We have found dimeric forms of polycyclic aromatic hydrocarbon (di-PAH) molecules by quantum chemical calculations. Geometry optimization starting from short distances of ca. 0.15 nm between two PAH molecules placed in parallel gave cage structures of di-PAH with CC bond connections forming four-membered rings between the PAH molecules. The di-PAH molecules are located in sufficiently deep potential energy wells surrounded by high energy barriers, although their energies are much higher than those of the isolated two PAH molecules.

Original languageEnglish
Pages (from-to)147-154
Number of pages8
JournalChemical Physics Letters
Volume716
DOIs
Publication statusPublished - 2019 Feb

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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