Structural and Electronic Properties of Isomers of Sc2@C84(I, II, III): 13C NMR and IR/Raman Spectroscopic Studies

Masayasu Inakuma; Etsuji Yamamoto; Tsutomu Kai; Chun Ru Wang; Tetsuo Tomiyama; Hisanori Shinohara; T. John S. Dennis; Martin Hulman; Matthias Krause; Hans Kuzmany

doi:10.1021/jp000438l

Structural and Electronic Properties of Isomers of Sc₂@C₈₄(I, II, III): ¹³C NMR and IR/Raman Spectroscopic Studies

Masayasu Inakuma, Etsuji Yamamoto, Tsutomu Kai, Chun Ru Wang, Tetsuo Tomiyama, Hisanori Shinohara^*, T. John S. Dennis, Martin Hulman, Matthias Krause, Hans Kuzmany

^*Corresponding author for this work

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

59 Citations (Scopus)

Abstract

The structures of three structural isomers of Sc₂@C₈₄(I, II, III) have been determined by ¹³C NMR and have C_s, C_2v, and D_2d point group symmetry, respectively. By IR measurements, we have determined that the peaks below 110 cm^-1 originate from the scandium-cage vibrational modes based on temperature-dependent IR experiments. Line broadenings of the Sc-cage modes below 110 cm^-1 are quite different from those of the C₈₄ (empty) cage modes in far-IR spectra. Sc-cage vibrational modes below 300 cm^-1 in Raman spectra are also identified. The force constants of the Sc-cage vibrations based on a linear three-mass-oscillator model indicate that the charge state of Sc atoms are close to +2.

Original language	English
Pages (from-to)	5072-5077
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	104
Issue number	21
DOIs	https://doi.org/10.1021/jp000438l
Publication status	Published - 1 Jun 2000
Externally published	Yes

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@article{cef8c830ce5e48c18969a9d4335e1ff4,

title = "Structural and Electronic Properties of Isomers of Sc2@C84(I, II, III): 13C NMR and IR/Raman Spectroscopic Studies",

abstract = "The structures of three structural isomers of Sc2@C84(I, II, III) have been determined by 13C NMR and have Cs, C2v, and D2d point group symmetry, respectively. By IR measurements, we have determined that the peaks below 110 cm-1 originate from the scandium-cage vibrational modes based on temperature-dependent IR experiments. Line broadenings of the Sc-cage modes below 110 cm-1 are quite different from those of the C84 (empty) cage modes in far-IR spectra. Sc-cage vibrational modes below 300 cm-1 in Raman spectra are also identified. The force constants of the Sc-cage vibrations based on a linear three-mass-oscillator model indicate that the charge state of Sc atoms are close to +2.",

author = "Masayasu Inakuma and Etsuji Yamamoto and Tsutomu Kai and Wang, {Chun Ru} and Tetsuo Tomiyama and Hisanori Shinohara and Dennis, {T. John S.} and Martin Hulman and Matthias Krause and Hans Kuzmany",

year = "2000",

month = jun,

day = "1",

doi = "10.1021/jp000438l",

language = "English",

volume = "104",

pages = "5072--5077",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

number = "21",

}

TY - JOUR

T1 - Structural and Electronic Properties of Isomers of Sc2@C84(I, II, III)

T2 - 13C NMR and IR/Raman Spectroscopic Studies

AU - Inakuma, Masayasu

AU - Yamamoto, Etsuji

AU - Kai, Tsutomu

AU - Wang, Chun Ru

AU - Tomiyama, Tetsuo

AU - Shinohara, Hisanori

AU - Dennis, T. John S.

AU - Hulman, Martin

AU - Krause, Matthias

AU - Kuzmany, Hans

PY - 2000/6/1

Y1 - 2000/6/1

N2 - The structures of three structural isomers of Sc2@C84(I, II, III) have been determined by 13C NMR and have Cs, C2v, and D2d point group symmetry, respectively. By IR measurements, we have determined that the peaks below 110 cm-1 originate from the scandium-cage vibrational modes based on temperature-dependent IR experiments. Line broadenings of the Sc-cage modes below 110 cm-1 are quite different from those of the C84 (empty) cage modes in far-IR spectra. Sc-cage vibrational modes below 300 cm-1 in Raman spectra are also identified. The force constants of the Sc-cage vibrations based on a linear three-mass-oscillator model indicate that the charge state of Sc atoms are close to +2.

AB - The structures of three structural isomers of Sc2@C84(I, II, III) have been determined by 13C NMR and have Cs, C2v, and D2d point group symmetry, respectively. By IR measurements, we have determined that the peaks below 110 cm-1 originate from the scandium-cage vibrational modes based on temperature-dependent IR experiments. Line broadenings of the Sc-cage modes below 110 cm-1 are quite different from those of the C84 (empty) cage modes in far-IR spectra. Sc-cage vibrational modes below 300 cm-1 in Raman spectra are also identified. The force constants of the Sc-cage vibrations based on a linear three-mass-oscillator model indicate that the charge state of Sc atoms are close to +2.

UR - http://www.scopus.com/inward/record.url?scp=0001283248&partnerID=8YFLogxK

U2 - 10.1021/jp000438l

DO - 10.1021/jp000438l

M3 - Article

AN - SCOPUS:0001283248

SN - 1520-6106

VL - 104

SP - 5072

EP - 5077

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 21

ER -

Structural and Electronic Properties of Isomers of Sc₂@C₈₄(I, II, III): ¹³C NMR and IR/Raman Spectroscopic Studies

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