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Issue 10, 2013
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Application of MCD spectroscopy and TD-DFT to endohedral metallofullerenes for characterization of their electronic transitions

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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, La2@Ih–C80, and Sc3N@Ih–C80 can be assigned using these techniques. Particularly, a difference in the electronic transitions between La2@Ih–C80 and Sc3N@Ih–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.

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

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Publication details

The article was received on 18 Nov 2012, accepted on 17 Jan 2013 and first published on 17 Jan 2013


Article type: Paper
DOI: 10.1039/C3CP44096F
Phys. Chem. Chem. Phys., 2013,15, 3593-3601

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

    M. Yamada, Z. Slanina, N. Mizorogi, A. Muranaka, Y. Maeda, S. Nagase, T. Akasaka and N. Kobayashi, Phys. Chem. Chem. Phys., 2013, 15, 3593
    DOI: 10.1039/C3CP44096F

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