Magnetic circular dichroism spectroscopy and electronic structures of C3 symmetry buckybowls

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

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)188-194
ページ数7
ジャーナルChemical Physics Letters
556
DOI
出版ステータスPublished - 2013 1 29

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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