Scandium carbide/cyanide alloyed cluster inside fullerene cage: Synthesis and structural studies of Sc3(μ3-C2)(μ3-CN)@Ih-C80

Taishan Wang; Jingyi Wu; Yongqiang Feng

doi:10.1039/c4dt01781a

Scandium carbide/cyanide alloyed cluster inside fullerene cage: Synthesis and structural studies of Sc₃(μ₃-C₂)(μ₃-CN)@I_h-C₈₀

Taishan Wang^*, Jingyi Wu, Yongqiang Feng

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

A new Sc₃(C₂)(CN)@I_h-C₈₀ metallofullerene encaging a scandium carbide/cyanide alloyed cluster was prepared and investigated. Sc₃(C₂)(CN)@I_h-C₈₀ was synthesized by the arc-discharging method and isolated by HPLC. Its experimental ¹³C NMR spectrum with two signals clearly confirms an icosahedral C₈₀ cage, and theoretically calculated ¹³C NMR peaks agree well with the experimental results. Further, theoretical calculations disclosed that the endohedral μ₃-C₂ and μ₃-CN moieties are situated on each side of the triangular shaped Sc₃ unit to form a scandium carbide/cyanide alloyed cluster. Kohn-Sham molecular orbitals reveals the electronic structure of (Sc³⁺)₃(C₂)^2-(CN)^-@C₈₀^6-, in which two anions, μ₃-C₂^2- and μ₃-(CN)^-, construct and stabilize this special molecule together. The FTIR and Raman spectra of Sc₃(C₂)(CN)@I_h-C₈₀ were analyzed by comparison of the experimental and calculated results to further confirm its structure and to uncover cluster-based vibrational modes.

Original language	English
Pages (from-to)	16270-16274
Number of pages	5
Journal	Dalton Transactions
Volume	43
Issue number	43
DOIs	https://doi.org/10.1039/c4dt01781a
Publication status	Published - 21 Nov 2014
Externally published	Yes

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title = "Scandium carbide/cyanide alloyed cluster inside fullerene cage: Synthesis and structural studies of Sc3(μ3-C2)(μ3-CN)@Ih-C80",

abstract = "A new Sc3(C2)(CN)@Ih-C80 metallofullerene encaging a scandium carbide/cyanide alloyed cluster was prepared and investigated. Sc3(C2)(CN)@Ih-C80 was synthesized by the arc-discharging method and isolated by HPLC. Its experimental 13C NMR spectrum with two signals clearly confirms an icosahedral C80 cage, and theoretically calculated 13C NMR peaks agree well with the experimental results. Further, theoretical calculations disclosed that the endohedral μ3-C2 and μ3-CN moieties are situated on each side of the triangular shaped Sc3 unit to form a scandium carbide/cyanide alloyed cluster. Kohn-Sham molecular orbitals reveals the electronic structure of (Sc3+)3(C2)2-(CN)-@C806-, in which two anions, μ3-C22- and μ3-(CN)-, construct and stabilize this special molecule together. The FTIR and Raman spectra of Sc3(C2)(CN)@Ih-C80 were analyzed by comparison of the experimental and calculated results to further confirm its structure and to uncover cluster-based vibrational modes.",

author = "Taishan Wang and Jingyi Wu and Yongqiang Feng",

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AU - Wu, Jingyi

AU - Feng, Yongqiang

PY - 2014/11/21

Y1 - 2014/11/21

N2 - A new Sc3(C2)(CN)@Ih-C80 metallofullerene encaging a scandium carbide/cyanide alloyed cluster was prepared and investigated. Sc3(C2)(CN)@Ih-C80 was synthesized by the arc-discharging method and isolated by HPLC. Its experimental 13C NMR spectrum with two signals clearly confirms an icosahedral C80 cage, and theoretically calculated 13C NMR peaks agree well with the experimental results. Further, theoretical calculations disclosed that the endohedral μ3-C2 and μ3-CN moieties are situated on each side of the triangular shaped Sc3 unit to form a scandium carbide/cyanide alloyed cluster. Kohn-Sham molecular orbitals reveals the electronic structure of (Sc3+)3(C2)2-(CN)-@C806-, in which two anions, μ3-C22- and μ3-(CN)-, construct and stabilize this special molecule together. The FTIR and Raman spectra of Sc3(C2)(CN)@Ih-C80 were analyzed by comparison of the experimental and calculated results to further confirm its structure and to uncover cluster-based vibrational modes.

AB - A new Sc3(C2)(CN)@Ih-C80 metallofullerene encaging a scandium carbide/cyanide alloyed cluster was prepared and investigated. Sc3(C2)(CN)@Ih-C80 was synthesized by the arc-discharging method and isolated by HPLC. Its experimental 13C NMR spectrum with two signals clearly confirms an icosahedral C80 cage, and theoretically calculated 13C NMR peaks agree well with the experimental results. Further, theoretical calculations disclosed that the endohedral μ3-C2 and μ3-CN moieties are situated on each side of the triangular shaped Sc3 unit to form a scandium carbide/cyanide alloyed cluster. Kohn-Sham molecular orbitals reveals the electronic structure of (Sc3+)3(C2)2-(CN)-@C806-, in which two anions, μ3-C22- and μ3-(CN)-, construct and stabilize this special molecule together. The FTIR and Raman spectra of Sc3(C2)(CN)@Ih-C80 were analyzed by comparison of the experimental and calculated results to further confirm its structure and to uncover cluster-based vibrational modes.

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Scandium carbide/cyanide alloyed cluster inside fullerene cage: Synthesis and structural studies of Sc₃(μ₃-C₂)(μ₃-CN)@I_h-C₈₀

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