전기화학회지 (Journal of the Korean Electrochemical Society)

  • 제5권4호
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  • Pages.183-188
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  • 2002
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  • 1229-1935(pISSN)
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  • 2288-9000(eISSN)
한국전기화학회 (The Korean Electrochemical Society)
권호 표지
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Structural Analysis of Species in NbCI5-EMIC Room-Temperature Molten Salt with Raman Spectroscopic Measurement and Ab Initio Molecular Orbital Calculation

  • Koura, Nobuyuki (Faculty of Science and Technology, Tokyo University of Science) ;
  • Matsuzawa, Hidenori (Faculty of Engineering, Chiba Institute of Technology) ;
  • Kato, Tomoki (Faculty of Science and Technology, Tokyo University of Science) ;
  • Idemoto, Yasushi (Faculty of Science and Technology, Tokyo University of Science) ;
  • Matsumoto, Futoshi (Faculty of Science and Technology, Tokyo University of Science)
  • 발행 : 2002.11.01
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초록

The structure of species formed in $NbCI_5-I-ethyl-3-methylimidazolium$ chloride (EMIC) room-temperature molten salt (RTMS) was examined with the Raman spectroscopic measurement and ab initio molecular orbital calculation. The equilibrium structures of $NbCl_5,\;NbCl_6^-,\;Nb_2CI_{10},\;Nb_2CI_{11}^-,\;Nb_3CI_6^-,\;NbCI_6^--EMI^+\;(in\;which\;NbCI_6^-$ anion approaches $EMI^+$ cation with strong interaction) and $Nb_2CI_{11}^--EMI^+$ were obtained with the HF/LANL2DZ level of calculation. The harmonic frequencies at each equilibrium structure were compared with Raman spectra. The harmonic frequencies of $NbCI_6^--EMI^+,\; Nb_2CI_{11}^--EMI^+,\;and\;Nb_2CI_{10}$ were in good agreement with the Raman spectra of RTMS melts. In the $NbCI_5-EMIC RTMS$, the main species were $NbCI_6^-\;and\;EMI^+$. In the $NbCl_5-EMIC$ RTMS added $NbCl_5\;over\;50mol\%$, small amount of $Nb_2CI_{11}^-\;and\; Nb_2CI_{10}$ were also formed. The structures of anions and cation in the RTMS distorted from free ions with Coulomb force.

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참고문헌

  1. J. Electrochem. Soc. v.141 C.S-Kelley;R. T. Carline https://doi.org/10.1149/1.2054849
  2. J. Electrochem. Soc. v.142 J. Fuller;R. A. Osteryoung;R. T. Carlin https://doi.org/10.1149/1.2048390
  3. Electrochemistry v.67 N. Koura;K. Iizuka;Y. Idemoto;K. Ui
  4. Hyomen Gijutsu v.52 N. Koura;Y. Suzuki;Y. Idemoto;F. Matsumoto
  5. Hyomen Gijutsu v.49 N. Koura;Y. Idemoto;T. Matsumoto
  6. Hyomen Gijutsu v.52 N. Koura;K. Shibano;F. Matsumoto;H. Matsuzawa;T. Katou;Y. Idemoto
  7. Hyomen Gijutsu v.52 N. Koura;F. Matsumoto;Y. Tashiro;M. Futamura;Y. Idemoto
  8. J. Mater. Res. v.9 M. K. Carpenter https://doi.org/10.1557/JMR.1994.2584
  9. J. Electrochem. Soc. v.137 M. K. Carpenter;M. Verbrugge https://doi.org/10.1149/1.2086346
  10. J. Appl. Electrochem. v.27 Y. S. Fung;W. B. Zhang https://doi.org/10.1023/A:1018433114569
  11. Inorg. Chem. v.21 J. S. Wikes;J. A. Levisky;R. A. Wilson;C. L. Hussey https://doi.org/10.1021/ic00133a078
  12. J. Chem. Phys v.82 P.J. Hay;W.R. Wadt https://doi.org/10.1063/1.448799
  13. J. Chem. Phys v.82 W. R. Wadt;P. J. Hay https://doi.org/10.1063/1.448800
  14. Gaussian 98, Revision A.9 M. J. Fresch;G. W. Trucks;H. B. Schlegel;G. E. Ecuseria;M. A. Robb;J. R. Cheeseman;V. G. Zakrzewski;J. A. Montgomery, Jr.;R. E. Stratmann;J. C. Burant;S. Dapprich;J. M. Millam;A. D. Daniels;K. N. Kudin;M. C. Strain;O. Farkas;J. Tomasi;V. Barone;M. Cossi;R. Cammi;B. Mennucci;C. Pomelli;C. Adamo;S. Clifford;J. Ochterski;G. A. Petersson;P. Y. Ayala;lQ. Cui;K. Morokuma;D. K. Malick;A. D. Rabuck;K. Raghavachari;J. B. Foresman;J. Cioslowski;J. v. Ortiz;A. G. Baboul;B. B. Stefanov;G. Liu;A. Liashenko;P. Piskorz;I. Komaromi;R. Gomperts;R. L. Martin;D. J. Fox;t. Keith;M. A. Al-Laham;C. Y. Peng;A. Nanayakkara;M. Challacombe;P. M. W. Gill;B. Johnson;W. Chen;M. W. Wong;J. L. Andres;C. Gonzalez;M. Head-Gordon;E. S. Replogle;J. A. Pople
  15. J. Electrochem. Soc. v.131 C. L. Hussey;H. A. øye https://doi.org/10.1149/1.2115920
  16. Plasma & Ions v.2 S. Takahashi;N. Koura;S. Kohara;M. -L. Saboungi;L. A. Curtiss https://doi.org/10.1016/S1288-3255(99)00105-7
  17. Denki Kagaku v.65 G. Ling;N. Koura
  18. Inorg. Chem. v.34 C. Rosenkilde;G. Voyiatzis;V. R. Jensen;M. Ystenes;T. Ostvold https://doi.org/10.1021/ic00121a014
  19. Spectrochemica Acta v.32A W. Bues;F. Demiray;W. Brockner

피인용 문헌

  1. Synthesis, Crystal Structure and Vibrational Spectrum of 2,3,5-Triphenyltetrazolium Hexachloridoniobate(V) and Oxidotetrachloridoniobate(V) Acetonitrile, [TPT][NbCl6] and [TPT][NbOCl4(CH3CN)] vol.635, pp.13-14, 2009, https://doi.org/10.1002/zaac.200900174
  2. Structural and spectroscopic elucidation of imidazolium and pyridinium based hexachloridophosphates and niobates vol.12, pp.5, 2010, https://doi.org/10.1039/b919368e