Quantum chemical exploration of new Π-electron systems: Capsule-formed dimers of polycyclic aromatic hydrocarbons

Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We have found capsule-formed dimers of polycyclic aromatic hydrocarbons (cap-di-PAH) for coronene, ovalene, and circumcoronene by quantum chemical calculations. Two monomers are connected at the edge that gives a capsule form, holding the aromatic characters in the inner six-membered rings. The aromatic π-electron networks at the upper and lower parts of the dimers are not merged each other. Those cap-di-PAHs are located in sufficiently deep potential wells surrounded by high energy barriers, indicating the high possibility of existence.

Original languageEnglish
Pages (from-to)59-65
Number of pages7
JournalChemical Physics Letters
Volume725
DOIs
Publication statusPublished - 2019 Jun 16

ASJC Scopus subject areas

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

Fingerprint

Dive into the research topics of 'Quantum chemical exploration of new Π-electron systems: Capsule-formed dimers of polycyclic aromatic hydrocarbons'. Together they form a unique fingerprint.

Cite this