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Shin Ichi Ishiguro - One of the best experts on this subject based on the ideXlab platform.
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conformational equilibrium of bis trifluoromethanesulfonyl imide anion of a room temperature ionic liquid raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Ryo Kanzaki, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm-1. Interestingly, the 407 cm-1 band, relative to the 398 cm-1 one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2−3.3 kJ mol-1. The wagging ω-SO2 vibration appears at 396 and 430 cm-1 for the C1 conformer and at 387 and 402 cm-1 for the C2 one. Observed Raman spectra over the range 380−440 cm-1 were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is...
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Conformational equilibrium of bis(trifluoromethanesulfonyl) imide anion of a room-temperature ionic liquid: Raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Ryota Kanzaki, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm(-1). Interestingly, the 407 cm(-1) band, relative to the 398 cm(-1) one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2-3.3 kJ mol(-1). The wagging omega-SO2 vibration appears at 396 and 430 cm(-1) for the C1 conformer and at 387 and 402 cm(-1) for the C2 one. Observed Raman spectra over the range 380-440 cm(-1) were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is in good agreement with that obtained by theoretical Calculations. We thus conclude that a conformational equilibrium is established between the C1 and C2 conformers of TFSI- in the liquid EMI+TFSI-, and the C2 conformer is more favorable than the C1 one.
Kenta Fujii - One of the best experts on this subject based on the ideXlab platform.
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conformational equilibrium of bis trifluoromethanesulfonyl imide anion of a room temperature ionic liquid raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Ryo Kanzaki, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm-1. Interestingly, the 407 cm-1 band, relative to the 398 cm-1 one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2−3.3 kJ mol-1. The wagging ω-SO2 vibration appears at 396 and 430 cm-1 for the C1 conformer and at 387 and 402 cm-1 for the C2 one. Observed Raman spectra over the range 380−440 cm-1 were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is...
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Conformational equilibrium of bis(trifluoromethanesulfonyl) imide anion of a room-temperature ionic liquid: Raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Ryota Kanzaki, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm(-1). Interestingly, the 407 cm(-1) band, relative to the 398 cm(-1) one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2-3.3 kJ mol(-1). The wagging omega-SO2 vibration appears at 396 and 430 cm(-1) for the C1 conformer and at 387 and 402 cm(-1) for the C2 one. Observed Raman spectra over the range 380-440 cm(-1) were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is in good agreement with that obtained by theoretical Calculations. We thus conclude that a conformational equilibrium is established between the C1 and C2 conformers of TFSI- in the liquid EMI+TFSI-, and the C2 conformer is more favorable than the C1 one.
Takao Fujimori - One of the best experts on this subject based on the ideXlab platform.
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conformational equilibrium of bis trifluoromethanesulfonyl imide anion of a room temperature ionic liquid raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Ryo Kanzaki, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm-1. Interestingly, the 407 cm-1 band, relative to the 398 cm-1 one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2−3.3 kJ mol-1. The wagging ω-SO2 vibration appears at 396 and 430 cm-1 for the C1 conformer and at 387 and 402 cm-1 for the C2 one. Observed Raman spectra over the range 380−440 cm-1 were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is...
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Conformational equilibrium of bis(trifluoromethanesulfonyl) imide anion of a room-temperature ionic liquid: Raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Ryota Kanzaki, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm(-1). Interestingly, the 407 cm(-1) band, relative to the 398 cm(-1) one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2-3.3 kJ mol(-1). The wagging omega-SO2 vibration appears at 396 and 430 cm(-1) for the C1 conformer and at 387 and 402 cm(-1) for the C2 one. Observed Raman spectra over the range 380-440 cm(-1) were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is in good agreement with that obtained by theoretical Calculations. We thus conclude that a conformational equilibrium is established between the C1 and C2 conformers of TFSI- in the liquid EMI+TFSI-, and the C2 conformer is more favorable than the C1 one.
Yasuhiro Umebayashi - One of the best experts on this subject based on the ideXlab platform.
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conformational equilibrium of bis trifluoromethanesulfonyl imide anion of a room temperature ionic liquid raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Ryo Kanzaki, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm-1. Interestingly, the 407 cm-1 band, relative to the 398 cm-1 one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2−3.3 kJ mol-1. The wagging ω-SO2 vibration appears at 396 and 430 cm-1 for the C1 conformer and at 387 and 402 cm-1 for the C2 one. Observed Raman spectra over the range 380−440 cm-1 were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is...
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Conformational equilibrium of bis(trifluoromethanesulfonyl) imide anion of a room-temperature ionic liquid: Raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Ryota Kanzaki, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm(-1). Interestingly, the 407 cm(-1) band, relative to the 398 cm(-1) one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2-3.3 kJ mol(-1). The wagging omega-SO2 vibration appears at 396 and 430 cm(-1) for the C1 conformer and at 387 and 402 cm(-1) for the C2 one. Observed Raman spectra over the range 380-440 cm(-1) were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is in good agreement with that obtained by theoretical Calculations. We thus conclude that a conformational equilibrium is established between the C1 and C2 conformers of TFSI- in the liquid EMI+TFSI-, and the C2 conformer is more favorable than the C1 one.
Toshiyuki Takamuku - One of the best experts on this subject based on the ideXlab platform.
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conformational equilibrium of bis trifluoromethanesulfonyl imide anion of a room temperature ionic liquid raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Ryo Kanzaki, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm-1. Interestingly, the 407 cm-1 band, relative to the 398 cm-1 one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2−3.3 kJ mol-1. The wagging ω-SO2 vibration appears at 396 and 430 cm-1 for the C1 conformer and at 387 and 402 cm-1 for the C2 one. Observed Raman spectra over the range 380−440 cm-1 were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is...
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Conformational equilibrium of bis(trifluoromethanesulfonyl) imide anion of a room-temperature ionic liquid: Raman spectroscopic study and DFT Calculations
Journal of Physical Chemistry B, 2006Co-Authors: Kenta Fujii, Ryota Kanzaki, Takao Fujimori, Toshiyuki Takamuku, Yasuhiro Umebayashi, Shin Ichi IshiguroAbstract:The structure of bis(trifluoromethanesulfonyl) imide (TFSI-) in the liquid state has been studied by means of Raman spectroscopy and DFT Calculations. Raman spectra of 1-ethyl-3-methylimidazolium (EMI+) TFSI- show relatively strong bands arising from TFSI- at about 398 and 407 cm(-1). Interestingly, the 407 cm(-1) band, relative to the 398 cm(-1) one, is appreciably intensified with raising temperature, suggesting that an equilibrium is established between TFSI- conformers in the liquid state. According to DFT Calculations followed by normal frequency analyses, two conformers of C2 and C1 symmetry, respectively, constitute global and local minima, with an energy difference 2.2-3.3 kJ mol(-1). The wagging omega-SO2 vibration appears at 396 and 430 cm(-1) for the C1 conformer and at 387 and 402 cm(-1) for the C2 one. Observed Raman spectra over the range 380-440 cm(-1) were deconvoluted to extract intrinsic bands of TFSI- conformers, and the enthalpy of conformational change from C2 to C1 was evaluated. The enthalpy value is in good agreement with that obtained by theoretical Calculations. We thus conclude that a conformational equilibrium is established between the C1 and C2 conformers of TFSI- in the liquid EMI+TFSI-, and the C2 conformer is more favorable than the C1 one.
