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Xianglei Kong. Structure of Protonated Heterodimer of Proline and Phenylalanine: Revealed by Infrared Multiphoton Dissociation (IRMPD) Spectroscopy and Theoretical Calculations[J]. Chinese Journal of Chemical Physics .
Citation: Xianglei Kong. Structure of Protonated Heterodimer of Proline and Phenylalanine: Revealed by Infrared Multiphoton Dissociation (IRMPD) Spectroscopy and Theoretical Calculations[J]. Chinese Journal of Chemical Physics .

Structure of Protonated Heterodimer of Proline and Phenylalanine: Revealed by Infrared Multiphoton Dissociation (IRMPD) Spectroscopy and Theoretical Calculations

  • Accepted Date: 2020-07-02
  • The IRMPD spectrum of the protonated heterodimer of ProPheH+, in the range of 2700-3700 cm-1, has been obtained with a Fourier-transform ion cyclotron mass spectrometer combined with an IR OPO laser. The experimental spectrum shows one peak at 3560 cm?1 corresponding to the free carboxyl O-H stretching vibration, and two broad peaks centered at 2935 and 3195 cm?1. Theoretical calculations were performed on the level of M062X/6-311++G(d,p). Results show that the most stable isomer is characterized by a charge-solvated structure in which the proton is bound to the unit of Pro. Its predicted spectrum is in good agreement with the experimental one, although the coexistence of salt-bridged structures cannot be entirely excluded.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Structure of Protonated Heterodimer of Proline and Phenylalanine: Revealed by Infrared Multiphoton Dissociation (IRMPD) Spectroscopy and Theoretical Calculations

Abstract: The IRMPD spectrum of the protonated heterodimer of ProPheH+, in the range of 2700-3700 cm-1, has been obtained with a Fourier-transform ion cyclotron mass spectrometer combined with an IR OPO laser. The experimental spectrum shows one peak at 3560 cm?1 corresponding to the free carboxyl O-H stretching vibration, and two broad peaks centered at 2935 and 3195 cm?1. Theoretical calculations were performed on the level of M062X/6-311++G(d,p). Results show that the most stable isomer is characterized by a charge-solvated structure in which the proton is bound to the unit of Pro. Its predicted spectrum is in good agreement with the experimental one, although the coexistence of salt-bridged structures cannot be entirely excluded.

Xianglei Kong. Structure of Protonated Heterodimer of Proline and Phenylalanine: Revealed by Infrared Multiphoton Dissociation (IRMPD) Spectroscopy and Theoretical Calculations[J]. Chinese Journal of Chemical Physics .
Citation: Xianglei Kong. Structure of Protonated Heterodimer of Proline and Phenylalanine: Revealed by Infrared Multiphoton Dissociation (IRMPD) Spectroscopy and Theoretical Calculations[J]. Chinese Journal of Chemical Physics .

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