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

Ru-Xia Feng ,  Lei Mu ,  Shu-Mei Yang ,  Xiang-Lei Kong

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引用本文: 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
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

  • 基金项目:

    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.

摘要: 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.

English

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  • 发布日期:  2016-03-04
  • 收稿日期:  2016-01-15
  • 修回日期:  2016-02-28
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