Paramagnetic and theoretical study of Y2@C81N: an endohedral azafullerene radical

Zhuxia Zhang; Taishan Wang; Bingshe Xu; Chunru Wang

doi:10.1039/C4DT01074D

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Paramagnetic and theoretical study of Y₂@C₈₁N: an endohedral azafullerene radical†

Zhuxia Zhang,*^ab Taishan Wang,*^b Bingshe Xu^a and Chunru Wang*^b

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* Corresponding authors

^a Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Ministry of Education, Research Center of Advanced Materials Science and Technology, Taiyuan University of Technology, Taiyuan 030024, China
E-mail: zhangzhuxia@tyut.edu.cn
Fax: +86-351-6010311
Tel: +86-351-6010384

^b Beijing National Laboratory for Molecular Sciences, Laboratory of Molecular Nanostructure and Nanotechnology, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
E-mail: wangtais@iccas.ac.cn, crwang@iccas.ac.cn
Fax: +86-10-62652120
Tel: +86-10-62652120

Abstract

A metallofullerene radical Y₂@C₈₁N was synthesized and characterized by ESR spectroscopy and ab initio calculations. It was revealed that the molecule adopts an unique azafullerene C₈₁N cage derived from C₈₂-C_2v(9), and two yttrium ions are entrapped to form the endohedral structure. The unpaired electron of Y₂@C₈₁N radical was calculated to mainly localize on the Y₂ dimer, leading to large hyperfine coupling constants of 75.7 and 69.8 G for the two yttrium nuclei.

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Article information

DOI: https://doi.org/10.1039/C4DT01074D
Article type: Paper
Submitted: 11 Apr 2014
Accepted: 19 Jun 2014
First published: 19 Jun 2014

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Dalton Trans., 2014,43, 12871-12875

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Paramagnetic and theoretical study of Y₂@C₈₁N: an endohedral azafullerene radical

Z. Zhang, T. Wang, B. Xu and C. Wang, Dalton Trans., 2014, 43, 12871 DOI: 10.1039/C4DT01074D

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Dalton Transactions