Spin Density and Cluster Dynamics in Sc3N@C80鈥?/sup> upon [5,6] Exohedral Functionalization: An ESR and DFT Study

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• 作者：Bevan Elliott ; Anastasia D. Pykhova ; Jose Rivera ; Claudia M. Cardona ; Lothar Dunsch ; Alexey A. Popov ; Luis Echegoyen
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：February 7, 2013
• 年：2013
• 卷：117
• 期：5
• 页码：2344-2348
• 全文大小：310K
• 年卷期：v.117,no.5(February 7, 2013)
• ISSN：1932-7455

文摘

A radical-anion of [5,6]-pyrrolidine-Scb>3b>N@Cb>80b> is generated both chemically and electrochemically and studied by ESR spectroscopy. The rotation of the Scb>3b>N cluster is shown to be frozen on the ESR time scale resulting in nonequivalent Sc atoms with hyperfine coupling constants noticeably smaller than in the radical anion of the pristine Scb>3b>N@Cb>80b> but larger than in any other derivatives of Scb>3b>N@Cb>80b>. Experimental ESR studies are supported by extended DFT calculations of the cluster rotational pathways, spin density distribution, and hyperfine coupling constants.