Citation: Ma Lifu, Ren Juan, Feng Ruxia, Zhang Kailin, Kong Xianglei. Structural characterizations of protonated homodimers of amino acids:Revealed by infrared multiple photon dissociation (IRMPD) spectroscopy and theoretical calculations[J]. Chinese Chemical Letters, ;2018, 29(9): 1333-1339. doi: 10.1016/j.cclet.2018.02.008 shu

Structural characterizations of protonated homodimers of amino acids:Revealed by infrared multiple photon dissociation (IRMPD) spectroscopy and theoretical calculations

Ma Lifu ^a,b ,
Ren Juan ^b ,
Feng Ruxia ^b ,
Zhang Kailin ^a,b ,
Kong Xianglei ^b,c,,

a.
School of Precision Instrument and Opto-Electronics Engineering, Tianjin University, Tianjin 300072, China
b.
State Key Laboratory and Institute of Elemento-Organic Chemistry, College of Chemistry, Nankai University, Tianjin 300071, China
c.
Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China

Corresponding author: Kong Xianglei, kongxianglei@nankai.edu.cn
Received Date: 16 November 2017
Revised Date: 10 February 2018
Accepted Date: 11 February 2018
Available Online: 16 September 2018

Figures(9)

Infrared multiple photon dissociation (IRMPD) spectroscopic and theoretical studies of protonated homodimers of amino acids generated by electrospray ionization in the gas phase have been reviewed. Results show that proton affinity (PA) may be applied as a probe to predict their structural type:saltbridged or charge-solvated. Proline can be viewed as a reference. For an amino acid with a PAvalue higher than that of proline, the most stable conformation of its protonated homodimer tends to prefer saltbridged conformation; otherwise, charge-solvated conformation is expected to be the most stable. However, side chain effects may cause the inaccuracy in structural determination due to the strong interactions with the charge, which makes the charge-solvated structure more stable even for species with high PA values. Temperature effect on distribution of different isomers is also very important. In lots of cases, the coexistence of multiple isomers is general, which makes the explanation of an overall IRMPD spectrum difficult. So a statistical view on the distribution of optimized isomers is very helpful.
- Amino acid,
- Homodimer,
- IRMPD spectroscopy,
- Proton affinity,
- Charge-solvated,
- Salt-bridged,
- ESI mass spectrometry
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