Citation: Ru-Xia Feng, Lei Mu, Shu-Mei Yang, Xiang-Lei Kong. Structure of Pro₄H⁺ investigated by infrared photodissociation (IRPD) spectroscopy and theoretical calculations[J]. Chinese Chemical Letters, ;2016, 27(4): 593-596. shu

Structure of Pro₄H⁺ investigated by infrared photodissociation (IRPD) spectroscopy and theoretical calculations

a The State Key Laboratory of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China;
b Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China

Received Date: 15 January 2016
Revised Date: 28 February 2016

Fund Project: Financial support from the National Natural Science Foundation of China (Nos. 21172121, 21475065) and the Fundamental Research Funds for the Central Universities is gratefully acknowledged.

Combining with electrospray ionization (ESI) mass spectrometry, infrared photodissociation (IRPD) spectroscopy is a powerful method to study structures of cluster ions in the gas phase. In this paper, infrared photodissociation spectrum of Pro₄H⁺ in the range of 2700-3600 cm^-1 was obtained experimentally. Both theoretically predicted spectra of the two most stable isomers of Pro4-1 and Pro4-2 obtained at the level of M062X/6-31+G(d, p) are in good consistent with the experimental results. The two isomers have similar structures and close energies. Both of them only consist of zwitterionic units, indicating the strong salt-bridged interactions inside the clusters. And the calculated collision cross section (ccs) of Pro4-1 is found to be very close to the experimental result previously reported.
- IRPD spectroscopy,
- Proline tetramer,
- Theoretical calculations,
- Structure,
- FT ICR MS
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
1. [1]
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