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 

作者机构：The State Key Laboratory of Elemento-organic Chemistry Nankai University Tianjin 300071 China Collaborative Innovation Center of Chemical Science and Engineering Nankai University Tianjin 300071 China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2016年第27卷第4期

页      面：593-596页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

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

主　　题：IRPD spectroscopy Proline tetramer Theoretical calculations Structure FT ICR MS 

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 *** this paper,infrared photodissociation spectrum of Pro_4H~＋in the range of 2700–3600 cm 1was obtained *** 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 *** two isomers have similar structures and close *** of them only consist of zwitterionic units,indicating the strong salt-bridged interactions inside the *** the calculated collision cross section（ccs）of Pro4-1 is found to be very close to the experimental result previously reported.