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

Zhuxia Zhang; Taishan Wang; Bingshe Xu; Chunru Wang

doi:10.1039/c4dt01074d

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

Zhuxia Zhang^*, Taishan Wang, Bingshe Xu, Chunru Wang

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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 Y ₂@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. This journal is

源语言	英语
页（从-至）	12871-12875
页数	5
期刊	Dalton Transactions
卷	43
期	34
DOI	https://doi.org/10.1039/c4dt01074d
出版状态	已出版 - 14 9月 2014
已对外发布	是

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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-C2v(9), and two yttrium ions are entrapped to form the endohedral structure. The unpaired electron of Y 2@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. This journal is",

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T2 - An endohedral azafullerene radical

AU - Zhang, Zhuxia

AU - Wang, Taishan

AU - Xu, Bingshe

AU - Wang, Chunru

PY - 2014/9/14

Y1 - 2014/9/14

N2 - 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-C2v(9), and two yttrium ions are entrapped to form the endohedral structure. The unpaired electron of Y 2@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. This journal is

AB - 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-C2v(9), and two yttrium ions are entrapped to form the endohedral structure. The unpaired electron of Y 2@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. This journal is

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

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