Structure of Pro_4H^＋ investigated by infrared photodissociation(IRPD) spectroscopy and theoretical calculations  

作　　者：Ru-Xia Feng Lei Mu Shu-Mei Yang Xiang-Lei Kong 

机构地区：[1]The State Key Laboratory of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China [2]Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China

出　　处：《Chinese Chemical Letters》2016年第4期593-596,共4页中国化学快报（英文版）

基　　金：Financial support from the National Natural Science Foundation of China (Nos. 21172121, 21475065);the Fundamental Research Funds for the Central Universities

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 Pro_4H~＋in the range of 2700–3600 cm 1was 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.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 Pro_4H~＋in the range of 2700–3600 cm 1was 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.

关 键 词：IRPD spectroscopy Proline tetramer Theoretical calculations STRUCTURE FT ICR MS 

分 类 号：O629[理学—有机化学] O641[理学—化学]