Quantum Chemical Study on the Configurations of Encapsulated Metal Ions and the Molecular Vibration Modes in Endohedral Dimetallofullerene La 2@C80

Hidekazu Shimotani, Takayoshi Ito, Yoshihiro Iwasa, Atsushi Taninaka, Hisanori Shinohara, Eiji Nishibori, Masaki Takata, Makoto Sakata

研究成果: Article査読

82 被引用数 (Scopus)

抄録

The configuration of La ions of La2@C80 in the [80]fullerene cage was investigated by use of quantum chemical calculations. We found that the D3d configuration is the global minimum in total energy, being more stable by 1.9 kcal/mol than the D2h configuration, which has been considered to be the most stable. The potential energy surface calculation clarified that La ions travel between 10 equivalent D3d positions through D2h positions and consequently form pentagonal dodecahedral trajectory, which is in good agreement with the previous synchrotron radiation structural study. The experimental and theoretical investigation of the Raman spectrum revealed that the symmetry of molecular vibration is dramatically reduced simply by encapsulation of two La ions, and resulting vibrational modes were successfully assigned. The Raman peak at 163 cm-1 was interpreted as the in-phase synchronously coupled mode of the [80]fullerene cage elongation and the La-La stretching, rather than a conventional and naive assignment as a metal-to-cage vibration mode.

本文言語English
ページ(範囲)364-369
ページ数6
ジャーナルJournal of the American Chemical Society
126
1
DOI
出版ステータスPublished - 2004 1 14

ASJC Scopus subject areas

  • 触媒
  • 化学 (全般)
  • 生化学
  • コロイド化学および表面化学

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