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
Fig. 2. Relative intensities of fragment and precursor ions of ProPheH+ under different CID conditions.
Fig. 2. (a) Experimental IRMPD spectrum of ProPheH
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
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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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