Juan Ren, Xian-yi Zhang, Xiang-lei Kong. Structure of Protonated Heterodimer of Proline and Phenylalanine: Revealed by Infrared Multiphoton Dissociation Spectroscopy and Theoretical Calculations†[J]. Chinese Journal of Chemical Physics, 2020, 33(5): 590
- Chinese Journal of Chemical Physics
- Vol. 33, Issue 5, 590 (2020)
Fig. 1. The CID mass spectra of ProPheH+ under two different CID experimental condtions: a) Vp-p= 1.0 V and b) Vp-p= 1.5 V.
Fig. 1. (a) ESI mass spectrum of the mixture solution of Pho and Phe, (b) the isolation of the complex ions of ProPheH\begin{document}$ ^+ $\end{document} \begin{document}$ ^+ $\end{document} \begin{document}$ ^{-1} $\end{document}
Fig. 2. Relative intensities of fragment and precursor ions of ProPheH+ under different CID conditions.
Fig. 2. (a) Experimental IRMPD spectrum of ProPheH\begin{document}$ ^+ $\end{document} \begin{document}$ ^{-1} $\end{document}
Fig. 3. A view on the 68 optimized structures, corresponding to their energy orders and structural types.
Fig. 3. The top 20 isomers calculated on the level of M062X/6-311++G (d, p).
Fig. 4. Optimized structures of the most stable isomers of ProPheH\begin{document}$ ^+ $\end{document}
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Table 1. PF-ProH-CS-1
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Table 1. Relative energies and free energies (both in kJ/mol) of the four isomers of ProPheH$ ^+ $ $ ^{\rm{a}} $
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Table 2. PF-PheH-CS-1
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Table 2. H-bonds of the four most stable isomers of ProPheH$ ^+ $ FIG. 4 . Both PF-PheH-SB-1 and PF-ProH-SB-1 have double intramolecular H-bonds.
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Table 3. PF-PheH-SB-1
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Table 3. The relative energies, free energies at 298K (both in kj/mol) and their calculated ratios at 298K of all 68 isomers calculated on the level of M062X/6-311++G (d, p).
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Table 4. PF-ProH-SB-1
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