Magnetic circular dichroism spectroscopy and electronic structures of C3 symmetry buckybowls

John MacK, Yuki Morita, Shuhei Higashibayashi, Hidehiro Sakurai, Nagao Kobayashi

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

TD-DFT and ZINDO/s calculations of C3v and C3 symmetry buckybowls are reported. Magnetic circular dichroism (MCD) spectroscopy has been used to validate the theoretical descriptions of the electronic structures and the optical spectroscopy, with Michl's perimeter model used as a conceptual framework to analyze the results. The MCD spectroscopy has been found to be broadly similar to that reported previously for triphenylene. Two weak Gaussian-shaped Faraday B0 terms at lower energy can be readily assigned to forbidden L1 and L2 transitions; while an intense derivative-shaped Faraday A1 term at higher energy is assigned to the allowed B transition.

Original languageEnglish
Pages (from-to)188-194
Number of pages7
JournalChemical Physics Letters
Volume556
DOIs
Publication statusPublished - 2013 Jan 29
Externally publishedYes

ASJC Scopus subject areas

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

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