The isomers of gadolinium scandium nitride clusterfullerenes GdxSc3-xN@C(80) (x=1, 2) and their influence on cluster structure

Chemistry : a European Journal
Shangfeng YangLothar Dunsch

Abstract

The isomers of gadolinium scandium mixed-metal nitride clusterfullerenes GdxSc3-xN@C(80) [x=2 (1, 4); x=1 (2, 5)] have been synthesized by the "reactive gas atmosphere" method and isolated facilely by recycling HPLC. The yield of GdxSc3-xN@C80 (I, II) (x=1, 2) relative to the homogenous clusterfullerenes Sc3N@C80 [I (3), II (6)] was determined. According to the UV/Vis/NIR spectroscopic data, 1, 2, 4, and 5 are all stable fullerenes with large optical gaps. Fullerene 1 has greater similarity to Gd3N@C80 (I) and 2 seems to resemble Sc3N@C80 (I). The quite similar overall absorption features of 4 and 5 suggest pronounced similarity in electronic structure. Vibrational spectroscopic studies led to the assignment of the cage symmetries of GdxSc3-xN@C80 (I, II), that is, Ih for 1, 2 and D5h for 4, 5. The cluster-cage interactions in GdxSc3-xN@C80 (I, II) were analyzed by means of the low-energy Raman lines. The splitting of the metal-nitrogen stretching vibrational mode in GdxSc3-xN@C80 (I, II) was studied in detail. Scalar-relativistic DFT calculations were performed to reveal the geometry parameters and the magnetic state of the GdxSc3-xN@C80 (I, II) molecules.

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Aug 5, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Matthias KrauseLothar Dunsch
Aug 8, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Shangfeng YangLothar Dunsch
Nov 28, 2006·The Journal of Physical Chemistry. B·Jing LuXiaocheng Zeng
Jan 11, 2007·Angewandte Chemie·Shangfeng YangLothar Dunsch
Jul 7, 2007·Physical Chemistry Chemical Physics : PCCP·Lothar Dunsch, Shangfeng Yang
Jul 28, 2007·Small·Lothar Dunsch, Shangfeng Yang

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Citations

Nov 20, 2012·Journal of Molecular Modeling·Qi Liang LuJian Guo Wan
Dec 10, 2015·Journal of the American Chemical Society·Tao WeiShangfeng Yang
Jul 7, 2017·Chemical Society Reviews·Shangfeng YangFei Jin
Mar 22, 2016·Physical Chemistry Chemical Physics : PCCP·Pei ZhaoXiang Zhao
Jun 21, 2008·Chemical Communications : Chem Comm·Shangfeng YangLothar Dunsch
Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·Lin ZhangLothar Dunsch
Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·Peng JinZhongfang Chen
Feb 14, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Kamran B GhiassiAlan L Balch
Jul 2, 2011·Chemical Communications : Chem Comm·Shangfeng YangTao Wei
Mar 30, 2010·Journal of the American Chemical Society·Lothar DunschAlexey A Popov
May 16, 2012·Journal of the American Chemical Society·Rasmus WesterströmThomas Greber
Dec 12, 2012·Inorganic Chemistry·Steven StevensonAlan L Balch
May 3, 2013·Chemical Reviews·Alexey A PopovLothar Dunsch

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