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| Structure of Pro4H+ investigated by infrared photodissociation (IRPD) spectroscopy and theoretical calculations |
| Ru-Xia Fenga, Lei Mua, Shu-Mei Yanga, Xiang-Lei Konga,b |
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 |
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Abstract 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.
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Received: 15 January 2016
Published: 04 March 2016
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| Fund: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. |
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Corresponding Authors:
Xiang-Lei Kong
E-mail: kongxianglei@nankai.edu.cn
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