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Solvation structure for Fe(II), Co(II) and Ni(II) complexes in [P2225][NTf2] ionic liquids investigated by Raman spectroscopy and DFT calculation
http://hdl.handle.net/10131/00012087
http://hdl.handle.net/10131/00012087dd2a5efa-14da-4418-83f5-e684340ed45d
名前 / ファイル | ライセンス | アクション |
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MOLLIQ_2018_2388_Revision 1_V0.pdf (1.1 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2018-12-05 | |||||
タイトル | ||||||
タイトル | Solvation structure for Fe(II), Co(II) and Ni(II) complexes in [P2225][NTf2] ionic liquids investigated by Raman spectroscopy and DFT calculation | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題 | Coordination state, DFT calculation, Iron group metal, Raman spectroscopy, Thermodynamic property | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
Tsuchida, Yusuke
× Tsuchida, Yusuke× Matsumiya, Masahiko× Tsunashima, Katsuhiko |
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著者所属 | ||||||
Graduate School of Environment and Information Sciences, Yokohama National University | ||||||
著者所属 | ||||||
Graduate School of Environment and Information Sciences, Yokohama National University | ||||||
著者所属 | ||||||
Department of Applied Chemistry and Biochemistry, National Institute of Technology, Wakayama College | ||||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The solvation structures of divalent iron, cobalt and nickel complexes in the ionic liquid, triethyl‑n‑pentylphosphonium bis(trifluoromethyl sulfonyl) amide ([P2225][NTf2]) were investigated by Raman spectroscopy. Based on a conventional analysis, the solvation numbers of Fe(II), Co(II), and Ni(II) in [P2225][NTf2] were determined to be 3.18, 3.21, and 3.14 at 298 K and 3.24, 3.32, and 3.37 at 373 K, respectively.From the temperature dependence of the Raman bands the isomerism of [NTf2]− from trans- to cis-coordinated isomer in the bulk and the first solvation sphere of the central M2+ (M = Fe, Co, and Ni) cation in [P2225][NTf2], thermodynamic properties such as ΔisoG, ΔisoH, and ΔisoS for the isomerism were evaluated. It was revealed that cis-[NTf2]− isomers were stabilized by enthalpic contribution, because ΔisoH(M) became remarkably negative in the first solvation sphere of the M2+ cation. Moreover, ΔisoH(M) contributed to the remarkable decrease in ΔisoG(M), and this result clearly indicates that cis-[NTf2]− conformers bound to M2+ cations are the preferred coordination state of [M(II)(cis-NTf2)3]− in [P2225][NTf2].The optimized geometries and the binding energies of [Fe(II)(cis-NTf2)3]−, [Co(II)(cis-NTf2)3]−, and [Ni(II)(cis-NTf2)3]− clusters were calculated by ADF simulations. The bonding energy, ΔEb, was calculated as ΔEb = Etot(cluster) − Etot(M2+) − nEtot([NTf2]−), and ΔEb ([Fe(II)(cis-NTf2)3]−), ΔEb([Co(II)(cis-NTf2)3]−), and ΔEb([Ni(II)(cis-NTf2)3]−) were calculated to be −2132.1 ± 6.4, −2254.6 ± 6.1, and −2283.4 ± 7.2 kJ mol−1, respectively. Furthermore, the bond distances of these clusters were consistent with the thermodynamic properties. | |||||
書誌情報 |
Journal of Molecular Liquids 巻 269, p. 8-13, 発行日 2018-11-01 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 01677322 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1016/j.molliq.2018.08.004 | |||||
権利 | ||||||
権利情報 | ©2018, Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | |||||
著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
出版者 | ||||||
出版者 | Elsevier B.V. |