Structure of Protonated Heterodimer of Proline and Phenylalanine:Revealed by Infrared Multiphoton Dissociation Spectroscopy and Theoretical Calculations

作     者：Juan Ren Xian-yi Zhang Xiang-lei Kong 任娟;张先燚;孔祥蕾

作者机构：State Key Laboratory of Elemento-organic ChemistryCollege of ChemistryNankai UniversityTianjin 300071China School of Physics and Electronic InformationAnhui Normal UniversityAnhui Normal UniversityWuhu 241000China Collaborative Innovation Center of Chemical Science and EngineeringNankai UniversityTianjin 300071China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2020年第33卷第5期

页      面：590-594,I0029-I0038,I0079页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 070302[理学-分析化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(No.21627810) the Fundamental Research Funds for the Central Universities,Nankai University(No.63191523) 

主　　题：Infrared multiphoton dissociation spectroscopy Mass spectrometry Heterodimer Amino acids 

摘      要：The infrared multiphoton dissociation(IRMPD)spectrum of the protonated heterodimer of Pro Phe H+,in the range of 2700-3700 cm^-1,has been obtained with a Fourier-transform ion cyclotron mass spectrometer combined with an IR OPO *** experimental spectrum shows one peak at 3565 cm^-1 corresponding to the free carboxyl O-H stretching vibration,and two broad peaks centered at 2935 and 3195 cm^-*** calculations were performed on the level of M062 X/6-311++G(d,p).Results show that the most stable isomer is characterized by a charge-solvated structure in which the proton is bound to the unit of *** predicted spectrum is in good agreement with the experimental one,although the coexistence of salt-bridged structures cannot be entirely excluded.