Application of MCD spectroscopy and TD-DFT to endohedral metallofullerenes for characterization of their electronic transitions

Michio Yamada, Zdenek Slanina, Naomi Mizorogi, Atsuya Muranaka, Yutaka Maeda, Shigeru Nagase, Takeshi Akasaka, Nagao Kobayashi

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

We describe, for the first time, the application of magnetic circular dichroism (MCD) spectroscopy and time-dependent density functional theory (TD-DFT) calculations using B3LYP and M06-2X functionals to characterize the electronic transitions of endohedral metallofullerenes (EMFs). Results revealed that the electronic transitions of La@C2v-C82, La 2@Ih-C80, and Sc3N@I h-C80 can be assigned using these techniques. Particularly, a difference in the electronic transitions between La 2@Ih-C80 and Sc3N@I h-C80, which is invisible in absorption spectra, was observed clearly in MCD spectra. The observed MCD bands agree well with the oscillator strengths calculated using the B3LYP functional. In addition, the MCD bands of La2@Ih-C80 were altered upon [5,6]-addition, demonstrating that the MCD spectroscopy is sensitive to chemical functionalization of EMFs, and that it is therefore powerful to distinguish [5,6]-adducts from pristine La2@Ih-C80, although no marked difference exists in their absorption spectra.

Original languageEnglish
Pages (from-to)3593-3601
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number10
DOIs
Publication statusPublished - 2013 Mar 14

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Application of MCD spectroscopy and TD-DFT to endohedral metallofullerenes for characterization of their electronic transitions'. Together they form a unique fingerprint.

Cite this